Gago F[AU] NOT Gago FE[AU] NOT Gago FA[AU] NOT Gago FJF[AU] NOT Gago Francisco[Author - Full] NOT Orozco J[AU] NOT Argentina NOT Slovakia - Search Results

Year	Number of Results
1988	1
1989	3
1990	1
1991	1
1992	1
1993	4
1994	4
1995	1
1996	1
1997	4
1998	5
1999	5
2000	3
2001	6
2002	4
2003	10
2004	13
2005	14
2006	8
2007	5
2008	6
2009	5
2010	8
2011	8
2012	12
2013	9
2014	8
2015	5
2016	7
2017	7
2018	7
2019	13
2020	13
2021	11
2022	6
2023	7

1

Modulation of taxane binding to tubulin curved and straight conformations by systematic 3'N modification provides for improved microtubule binding, persistent cytotoxicity and in vivo potency.

Ma Y, Josa-Prado F, Essif JN, Liu S, Li S, Lucena-Agell D, Chan PY, Goossens K, Hortigüela R, Matesanz R, Wang Y, Gago F, Wang H, Risinger A, Diaz JF, Fang WS. Ma Y, et al. Among authors: gago f. Eur J Med Chem. 2023 Nov 5;259:115668. doi: 10.1016/j.ejmech.2023.115668. Epub 2023 Jul 19. Eur J Med Chem. 2023. PMID: 37490800

The anticancer activity of taxanes arises from their ability to induce tubulin assembly by selectively recognizing the curved (c-) conformation in unassembled tubulin as compared to the straight (s-) conformation in assembled tubulin. We first designed and synthesized a se …

The anticancer activity of taxanes arises from their ability to induce tubulin assembly by selectively recognizing the curved (c-) conformat …

2

Molecular basis of the final step of cell division in Streptococcus pneumoniae.

Martínez-Caballero S, Freton C, Molina R, Bartual SG, Gueguen-Chaignon V, Mercy C, Gago F, Mahasenan KV, Muñoz IG, Lee M, Hesek D, Mobashery S, Hermoso JA, Grangeasse C. Martínez-Caballero S, et al. Among authors: gago f. Cell Rep. 2023 Jul 25;42(7):112756. doi: 10.1016/j.celrep.2023.112756. Epub 2023 Jul 6. Cell Rep. 2023. PMID: 37418323 Free PMC article.

3

Structural insight into the stabilization of microtubules by taxanes.

Prota AE, Lucena-Agell D, Ma Y, Estevez-Gallego J, Li S, Bargsten K, Josa-Prado F, Altmann KH, Gaillard N, Kamimura S, Mühlethaler T, Gago F, Oliva MA, Steinmetz MO, Fang WS, Díaz JF. Prota AE, et al. Among authors: gago f. Elife. 2023 Mar 6;12:e84791. doi: 10.7554/eLife.84791. Elife. 2023. PMID: 36876916 Free PMC article.

4

Insertion of an Amphipathic Linker in a Tetrapodal Tryptophan Derivative Leads to a Novel and Highly Potent Entry Inhibitor of Enterovirus A71 Clinical Isolates.

Martí-Marí O, Abdelnabi R, Schols D, Neyts J, Camarasa MJ, Gago F, San-Félix A. Martí-Marí O, et al. Among authors: gago f. Int J Mol Sci. 2023 Feb 10;24(4):3539. doi: 10.3390/ijms24043539. Int J Mol Sci. 2023. PMID: 36834952 Free PMC article.

5

Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs.

Gago F. Gago F. Mar Drugs. 2023 Jan 30;21(2):100. doi: 10.3390/md21020100. Mar Drugs. 2023. PMID: 36827141 Free PMC article. Review.

6

Alternative Approaches to Understand Microtubule Cap Morphology and Function.

Oliva MÁ, Gago F, Kamimura S, Díaz JF. Oliva MÁ, et al. Among authors: gago f. ACS Omega. 2023 Jan 13;8(4):3540-3550. doi: 10.1021/acsomega.2c06926. eCollection 2023 Jan 31. ACS Omega. 2023. PMID: 36743020 Free PMC article. Review.

7

Chemical modulation of microtubule structure through the laulimalide/peloruside site.

Estévez-Gallego J, Álvarez-Bernad B, Pera B, Wullschleger C, Raes O, Menche D, Martínez JC, Lucena-Agell D, Prota AE, Bonato F, Bargsten K, Cornelus J, Giménez-Abián JF, Northcote P, Steinmetz MO, Kamimura S, Altmann KH, Paterson I, Gago F, Van der Eycken J, Díaz JF, Oliva MÁ. Estévez-Gallego J, et al. Among authors: gago f. Structure. 2023 Jan 5;31(1):88-99.e5. doi: 10.1016/j.str.2022.11.006. Epub 2022 Dec 2. Structure. 2023. PMID: 36462501 Free article.

8

Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.

de Lucio H, Revuelto A, Carriles AA, de Castro S, García-González S, García-Soriano JC, Alcón-Calderón M, Sánchez-Murcia PA, Hermoso JA, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S. de Lucio H, et al. Among authors: gago f. Eur J Med Chem. 2022 Dec 15;244:114878. doi: 10.1016/j.ejmech.2022.114878. Epub 2022 Oct 29. Eur J Med Chem. 2022. PMID: 36332553 Free article.

9

Identification of L. infantum trypanothione synthetase inhibitors with leishmanicidal activity from a (non-biased) in-house chemical library.

Alcón-Calderón M, de Lucio H, García-Soriano JC, Revuelto A, de Castro S, López-Gutiérrez C, San-Félix A, Quesada E, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S. Alcón-Calderón M, et al. Among authors: gago f. Eur J Med Chem. 2022 Dec 5;243:114675. doi: 10.1016/j.ejmech.2022.114675. Epub 2022 Aug 18. Eur J Med Chem. 2022. PMID: 36075146 Free article.

10

A Versatile Class of 1,4,4-Trisubstituted Piperidines Block Coronavirus Replication In Vitro.

De Castro S, Stevaert A, Maldonado M, Delpal A, Vandeput J, Van Loy B, Eydoux C, Guillemot JC, Decroly E, Gago F, Canard B, Camarasa MJ, Velázquez S, Naesens L. De Castro S, et al. Among authors: gago f. Pharmaceuticals (Basel). 2022 Aug 18;15(8):1021. doi: 10.3390/ph15081021. Pharmaceuticals (Basel). 2022. PMID: 36015168 Free PMC article.

11

Organotropic dendrons with high potency as HIV-1, HIV-2 and EV-A71 cell entry inhibitors.

Martí-Marí O, Martínez-Gualda B, Fernández-Barahona I, Mills A, Abdelnabi R, Noppen S, Neyts J, Schols D, Camarasa MJ, Herranz F, Gago F, San-Félix A. Martí-Marí O, et al. Among authors: gago f. Eur J Med Chem. 2022 Jul 5;237:114414. doi: 10.1016/j.ejmech.2022.114414. Epub 2022 Apr 27. Eur J Med Chem. 2022. PMID: 35512567 Free article.

12

Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase.

de Lucio H, García-Marín J, Sánchez-Alonso P, García-Soriano JC, Toro MÁ, Vaquero JJ, Gago F, Alajarín R, Jiménez-Ruiz A. de Lucio H, et al. Among authors: gago f. Eur J Med Chem. 2022 Jan 5;227:113915. doi: 10.1016/j.ejmech.2021.113915. Epub 2021 Oct 15. Eur J Med Chem. 2022. PMID: 34695777 Free article.

13

The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites.

Benavente JL, Siliqi D, Infantes L, Lagartera L, Mills A, Gago F, Ruiz-López N, Botella MA, Sánchez-Barrena MJ, Albert A. Benavente JL, et al. Among authors: gago f. Life Sci Alliance. 2021 Aug 18;4(10):e202101152. doi: 10.26508/lsa.202101152. Print 2021 Oct. Life Sci Alliance. 2021. PMID: 34408000 Free PMC article.

14

Small Molecule-Peptide Conjugates as Dimerization Inhibitors of Leishmania infantum Trypanothione Disulfide Reductase.

Revuelto A, López-Martín I, de Lucio H, García-Soriano JC, Zanda N, de Castro S, Gago F, Jiménez-Ruiz A, Velázquez S, Camarasa MJ. Revuelto A, et al. Among authors: gago f. Pharmaceuticals (Basel). 2021 Jul 17;14(7):689. doi: 10.3390/ph14070689. Pharmaceuticals (Basel). 2021. PMID: 34358115 Free PMC article.

15

Structural and mechanistic insight into DNA bending by antitumour calicheamicins.

Mills A, Gago F. Mills A, et al. Among authors: gago f. Org Biomol Chem. 2021 Aug 5;19(30):6707-6717. doi: 10.1039/d1ob01077h. Org Biomol Chem. 2021. PMID: 34297027

16

Double Arylation of the Indole Side Chain of Tri- and Tetrapodal Tryptophan Derivatives Renders Highly Potent HIV-1 and EV-A71 Entry Inhibitors†.

Martí-Marí O, Martínez-Gualda B, de la Puente-Secades S, Mills A, Quesada E, Abdelnabi R, Sun L, Boonen A, Noppen S, Neyts J, Schols D, Camarasa MJ, Gago F, San-Félix A. Martí-Marí O, et al. Among authors: gago f. J Med Chem. 2021 Jul 22;64(14):10027-10046. doi: 10.1021/acs.jmedchem.1c00315. Epub 2021 Jul 7. J Med Chem. 2021. PMID: 34229438 Free PMC article.

17

On the Need to Tell Apart Fraternal Twins eEF1A1 and eEF1A2, and Their Respective Outfits.

Mills A, Gago F. Mills A, et al. Among authors: gago f. Int J Mol Sci. 2021 Jun 28;22(13):6973. doi: 10.3390/ijms22136973. Int J Mol Sci. 2021. PMID: 34203525 Free PMC article. Review.

18

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin.

Mills A, Gago F. Mills A, et al. Among authors: gago f. J Comput Aided Mol Des. 2021 Jun;35(6):707-719. doi: 10.1007/s10822-021-00396-4. Epub 2021 Jun 9. J Comput Aided Mol Des. 2021. PMID: 34105031

19

Structural Landscape of the Transition from an ssDNA Dumbbell Plus Its Complementary Hairpin to a dsDNA Microcircle Via a Kissing Loop Intermediate.

Mills A, Gago F. Mills A, et al. Among authors: gago f. Molecules. 2021 May 19;26(10):3017. doi: 10.3390/molecules26103017. Molecules. 2021. PMID: 34069399 Free PMC article.

20

Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles.

Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S. Revuelto A, et al. Among authors: gago f. J Med Chem. 2021 May 13;64(9):6137-6160. doi: 10.1021/acs.jmedchem.1c00206. Epub 2021 May 4. J Med Chem. 2021. PMID: 33945281 Free PMC article.

21

Multivalent Tryptophan- and Tyrosine-Containing [60]Fullerene Hexa-Adducts as Dual HIV and Enterovirus A71 Entry Inhibitors.

Ruiz-Santaquiteria M, Illescas BM, Abdelnabi R, Boonen A, Mills A, Martí-Marí O, Noppen S, Neyts J, Schols D, Gago F, San-Félix A, Camarasa MJ, Martín N. Ruiz-Santaquiteria M, et al. Among authors: gago f. Chemistry. 2021 Jul 21;27(41):10700-10710. doi: 10.1002/chem.202101098. Epub 2021 Jun 1. Chemistry. 2021. PMID: 33851758 Free PMC article.

22

Pseudoirreversible slow-binding inhibition of trypanothione reductase by a protein-protein interaction disruptor.

de Lucio H, Toro MA, Camarasa MJ, Velázquez S, Gago F, Jiménez-Ruiz A. de Lucio H, et al. Among authors: gago f. Br J Pharmacol. 2020 Nov;177(22):5163-5176. doi: 10.1111/bph.15250. Epub 2020 Oct 2. Br J Pharmacol. 2020. PMID: 32888319 Free PMC article.

23

Structural Cues for Understanding eEF1A2 Moonlighting.

Carriles AA, Mills A, Muñoz-Alonso MJ, Gutiérrez D, Domínguez JM, Hermoso JA, Gago F. Carriles AA, et al. Among authors: gago f. Chembiochem. 2021 Jan 15;22(2):374-391. doi: 10.1002/cbic.202000516. Epub 2020 Oct 20. Chembiochem. 2021. PMID: 32875694

24

N-Ribosyltransferase From Archaeoglobus veneficus: A Novel Halotolerant and Thermostable Biocatalyst for the Synthesis of Purine Ribonucleoside Analogs.

Acosta J, Del Arco J, Pisabarro V, Gago F, Fernández-Lucas J. Acosta J, et al. Among authors: gago f. Front Bioeng Biotechnol. 2020 Jun 16;8:593. doi: 10.3389/fbioe.2020.00593. eCollection 2020. Front Bioeng Biotechnol. 2020. PMID: 32612982 Free PMC article.

25

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H₁.

Perona A, Ros MP, Mills A, Morreale A, Gago F. Perona A, et al. Among authors: gago f. J Comput Aided Mol Des. 2020 Oct;34(10):1045-1062. doi: 10.1007/s10822-020-00328-8. Epub 2020 Jun 23. J Comput Aided Mol Des. 2020. PMID: 32572668

Given this background, we decided to model a membrane-embedded hH(1)R in complex with either (R)- or (S)-cetirizine and also the complexes of both ESA and HSA with these two enantiomeric drugs to analyze possible differences in binding modes between enantiomers and also am …

Given this background, we decided to model a membrane-embedded hH(1)R in complex with either (R)- or (S)-cetirizine and also the comp …

26

Hakin-1, a New Specific Small-Molecule Inhibitor for the E3 Ubiquitin-Ligase Hakai, Inhibits Carcinoma Growth and Progression.

Martinez-Iglesias O, Casas-Pais A, Castosa R, Díaz-Díaz A, Roca-Lema D, Concha Á, Cortés Á, Gago F, Figueroa A. Martinez-Iglesias O, et al. Among authors: gago f. Cancers (Basel). 2020 May 23;12(5):1340. doi: 10.3390/cancers12051340. Cancers (Basel). 2020. PMID: 32456234 Free PMC article.

27

Peptides Mimicking the β7/β8 Loop of HIV-1 Reverse Transcriptase p51 as "Hotspot-Targeted" Dimerization Inhibitors.

Sánchez-Murcia PA, de Castro S, García-Aparicio C, Jiménez MA, Corona A, Tramontano E, Sluis-Cremer N, Menéndez-Arias L, Velázquez S, Gago F, Camarasa MJ. Sánchez-Murcia PA, et al. Among authors: gago f. ACS Med Chem Lett. 2020 Jan 24;11(5):811-817. doi: 10.1021/acsmedchemlett.9b00623. eCollection 2020 May 14. ACS Med Chem Lett. 2020. PMID: 32435389 Free PMC article.

28

N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction.

de Castro S, Ginex T, Vanderlinden E, Laporte M, Stevaert A, Cumella J, Gago F, Camarasa MJ, Luque FJ, Naesens L, Velazquez S. de Castro S, et al. Among authors: gago f. Eur J Med Chem. 2020 May 15;194:112223. doi: 10.1016/j.ejmech.2020.112223. Epub 2020 Mar 13. Eur J Med Chem. 2020. PMID: 32220685

29

Tuning melatonin receptor subtype selectivity in oxadiazolone-based analogues: Discovery of QR2 ligands and NRF2 activators with neurogenic properties.

Herrera-Arozamena C, Estrada-Valencia M, Pérez C, Lagartera L, Morales-García JA, Pérez-Castillo A, Franco-Gonzalez JF, Michalska P, Duarte P, León R, López MG, Mills A, Gago F, García-Yagüe ÁJ, Fernández-Ginés R, Cuadrado A, Rodríguez-Franco MI. Herrera-Arozamena C, et al. Among authors: gago f. Eur J Med Chem. 2020 Mar 15;190:112090. doi: 10.1016/j.ejmech.2020.112090. Epub 2020 Jan 25. Eur J Med Chem. 2020. PMID: 32018096 Free article.

30

Recognition and Activation of the Plant AKT1 Potassium Channel by the Kinase CIPK23.

Sánchez-Barrena MJ, Chaves-Sanjuan A, Raddatz N, Mendoza I, Cortés Á, Gago F, González-Rubio JM, Benavente JL, Quintero FJ, Pardo JM, Albert A. Sánchez-Barrena MJ, et al. Among authors: gago f. Plant Physiol. 2020 Apr;182(4):2143-2153. doi: 10.1104/pp.19.01084. Epub 2020 Feb 3. Plant Physiol. 2020. PMID: 32015077 Free PMC article.

31

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts.

Mills A, Gago F. Mills A, et al. Among authors: gago f. J Comput Aided Mol Des. 2020 Mar;34(3):253-265. doi: 10.1007/s10822-020-00288-z. Epub 2020 Jan 16. J Comput Aided Mol Des. 2020. PMID: 31950463

32

A Supramolecular Stabilizer of the 14-3-3ζ/ERα Protein-Protein Interaction with a Synergistic Mode of Action.

Gigante A, Sijbesma E, Sánchez-Murcia PA, Hu X, Bier D, Bäcker S, Knauer S, Gago F, Ottmann C, Schmuck C. Gigante A, et al. Among authors: gago f. Angew Chem Int Ed Engl. 2020 Mar 23;59(13):5284-5287. doi: 10.1002/anie.201914517. Epub 2020 Feb 11. Angew Chem Int Ed Engl. 2020. PMID: 31814236 Free PMC article.

33

Generation of endoplasmic reticulum stress and inhibition of autophagy by plitidepsin induces proteotoxic apoptosis in cancer cells.

Losada A, Berlanga JJ, Molina-Guijarro JM, Jiménez-Ruiz A, Gago F, Avilés P, de Haro C, Martínez-Leal JF. Losada A, et al. Among authors: gago f. Biochem Pharmacol. 2020 Feb;172:113744. doi: 10.1016/j.bcp.2019.113744. Epub 2019 Dec 6. Biochem Pharmacol. 2020. PMID: 31812675

34

Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors.

Martínez-Gualda B, Sun L, Martí-Marí O, Noppen S, Abdelnabi R, Bator CM, Quesada E, Delang L, Mirabelli C, Lee H, Schols D, Neyts J, Hafenstein S, Camarasa MJ, Gago F, San-Félix A. Martínez-Gualda B, et al. Among authors: gago f. J Med Chem. 2020 Jan 9;63(1):349-368. doi: 10.1021/acs.jmedchem.9b01737. Epub 2019 Dec 20. J Med Chem. 2020. PMID: 31809045

35

Differential phenotypic expression of a novel PDHA1 mutation in a female monozygotic twin pair.

Horga A, Woodward CE, Mills A, Pareés I, Hargreaves IP, Brown RM, Bugiardini E, Brooks T, Manole A, Remzova E, Rahman S, Reilly MM, Houlden H, Sweeney MG, Brown GK, Polke JM, Gago F, Parton MJ, Pitceathly RDS, Hanna MG. Horga A, et al. Among authors: gago f. Hum Genet. 2019 Dec;138(11-12):1313-1322. doi: 10.1007/s00439-019-02075-9. Epub 2019 Oct 31. Hum Genet. 2019. PMID: 31673819 Free PMC article.

36

How computational chemistry develops: a tribute to Peter Goodford.

Cruciani G, Martin Y, Vinter A, Lewis R, Gago F, Stouch TR. Cruciani G, et al. Among authors: gago f. J Comput Aided Mol Des. 2019 Aug;33(8):699-703. doi: 10.1007/s10822-019-00217-9. J Comput Aided Mol Des. 2019. PMID: 31435893

This editorial discusses the foundation of aspects of computational chemistry and is a tribute to Peter Goodford, one of those founders, who recently passed away. Several colleagues describe Professor Goodford's work and the person himself....

This editorial discusses the foundation of aspects of computational chemistry and is a tribute to Peter Goodford, one of those founders, who …

37

Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate.

Del Arco J, Perona A, González L, Fernández-Lucas J, Gago F, Sánchez-Murcia PA. Del Arco J, et al. Among authors: gago f. Org Biomol Chem. 2019 Aug 28;17(34):7891-7899. doi: 10.1039/c9ob01315f. Org Biomol Chem. 2019. PMID: 31397456

38

Structure-Guided Tuning of a Selectivity Switch towards Ribonucleosides in Trypanosoma brucei Purine Nucleoside 2'-Deoxyribosyltransferase.

Del Arco J, Mills A, Gago F, Fernández-Lucas J. Del Arco J, et al. Among authors: gago f. Chembiochem. 2019 Dec 13;20(24):2996-3000. doi: 10.1002/cbic.201900397. Epub 2019 Oct 18. Chembiochem. 2019. PMID: 31264760

39

(F)uridylylated Peptides Linked to VPg1 of Foot-and- Mouth Disease Virus (FMDV): Design, Synthesis and X-Ray Crystallography of the Complexes with FMDV RNA-Dependent RNA Polymerase.

de Castro S, Ferrer-Orta C, Mills A, Fernández-Cureses G, Gago F, Verdaguer N, Camarasa MJ. de Castro S, et al. Among authors: gago f. Molecules. 2019 Jun 26;24(13):2360. doi: 10.3390/molecules24132360. Molecules. 2019. PMID: 31247979 Free PMC article.

40

Synthesis and Cytotoxicity of 7,9-O-Linked Macrocyclic C-Seco Taxoids.

Zhao Y, Wang TE, Mills A, Gago F, Fang WS. Zhao Y, et al. Among authors: gago f. Molecules. 2019 Jun 8;24(11):2161. doi: 10.3390/molecules24112161. Molecules. 2019. PMID: 31181726 Free PMC article.

41

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule.

Sánchez-Murcia PA, Mills A, Cortés-Cabrera Á, Gago F. Sánchez-Murcia PA, et al. Among authors: gago f. J Comput Aided Mol Des. 2019 Jul;33(7):627-644. doi: 10.1007/s10822-019-00208-w. Epub 2019 May 31. J Comput Aided Mol Des. 2019. PMID: 31152293

42

Viral engagement with host receptors blocked by a novel class of tryptophan dendrimers that targets the 5-fold-axis of the enterovirus-A71 capsid.

Sun L, Lee H, Thibaut HJ, Lanko K, Rivero-Buceta E, Bator C, Martinez-Gualda B, Dallmeier K, Delang L, Leyssen P, Gago F, San-Félix A, Hafenstein S, Mirabelli C, Neyts J. Sun L, et al. Among authors: gago f. PLoS Pathog. 2019 May 9;15(5):e1007760. doi: 10.1371/journal.ppat.1007760. eCollection 2019 May. PLoS Pathog. 2019. PMID: 31071193 Free PMC article.

43

Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase.

Revuelto A, Ruiz-Santaquiteria M, de Lucio H, Gamo A, Carriles AA, Gutiérrez KJ, Sánchez-Murcia PA, Hermoso JA, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S. Revuelto A, et al. Among authors: gago f. ACS Infect Dis. 2019 Jun 14;5(6):873-891. doi: 10.1021/acsinfecdis.8b00355. Epub 2019 Apr 23. ACS Infect Dis. 2019. PMID: 30983322

44

Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.

Bernardo-García N, Sánchez-Murcia PA, Espaillat A, Martínez-Caballero S, Cava F, Hermoso JA, Gago F. Bernardo-García N, et al. Among authors: gago f. Org Biomol Chem. 2019 Apr 24;17(17):4350-4358. doi: 10.1039/c9ob00223e. Org Biomol Chem. 2019. PMID: 30977502

45

Identification of NEK3 and MOK as novel targets for lithium.

Bravo A, de Lucio H, Sánchez-Murcia PA, Jiménez-Ruiz A, Petrone PM, Gago F, Cortés Cabrera A. Bravo A, et al. Among authors: gago f. Chem Biol Drug Des. 2019 May;93(5):965-969. doi: 10.1111/cbdd.13487. Epub 2019 Feb 12. Chem Biol Drug Des. 2019. PMID: 30667602

46

Binding of eEF1A2 to the RNA-dependent protein kinase PKR modulates its activity and promotes tumour cell survival.

Losada A, Muñoz-Alonso MJ, Martínez-Díez M, Gago F, Domínguez JM, Martínez-Leal JF, Galmarini CM. Losada A, et al. Among authors: gago f. Br J Cancer. 2018 Nov;119(11):1410-1420. doi: 10.1038/s41416-018-0336-y. Epub 2018 Nov 13. Br J Cancer. 2018. PMID: 30420615 Free PMC article.

47

Investigation of the complexation between cyclodextrins and medetomidine enantiomers by capillary electrophoresis, NMR spectroscopy and molecular modeling.

Krait S, Salgado A, Chankvetadze B, Gago F, Scriba GKE. Krait S, et al. Among authors: gago f. J Chromatogr A. 2018 Sep 14;1567:198-210. doi: 10.1016/j.chroma.2018.06.010. Epub 2018 Jun 6. J Chromatogr A. 2018. PMID: 30055912

Opposite migration order was observed in the presence of beta-cyclodextrin (beta-CD) and gamma-cyclodextrin (gamma-CD) as well as randomly sulfated beta-CD (S-beta-CD) and heptakis(6-O-sulfo)-beta-CD (HS-beta-CD). This could be rationalized by the fact that dexmedetomidine …

Opposite migration order was observed in the presence of beta-cyclodextrin (beta-CD) and gamma-cyclodextrin (gamma-CD) as well as randomly s …

48

Characterization of an atypical, thermostable, organic solvent- and acid-tolerant 2'-deoxyribosyltransferase from Chroococcidiopsis thermalis.

Del Arco J, Sánchez-Murcia PA, Mancheño JM, Gago F, Fernández-Lucas J. Del Arco J, et al. Among authors: gago f. Appl Microbiol Biotechnol. 2018 Aug;102(16):6947-6957. doi: 10.1007/s00253-018-9134-y. Epub 2018 Jun 5. Appl Microbiol Biotechnol. 2018. PMID: 29872887

Our findings also hint at a possible link between oligomeric state and NDT's substrate specificity. Interestingly from a practical perspective, CtNDT displays high activity (80-100%) in the presence of several water-miscible co-solvents in a proportion of up to 20% and was …

Our findings also hint at a possible link between oligomeric state and NDT's substrate specificity. Interestingly from a practical pe …

49

High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design.

Bueno O, Estévez Gallego J, Martins S, Prota AE, Gago F, Gómez-SanJuan A, Camarasa MJ, Barasoain I, Steinmetz MO, Díaz JF, Pérez-Pérez MJ, Liekens S, Priego EM. Bueno O, et al. Among authors: gago f. Sci Rep. 2018 Mar 9;8(1):4242. doi: 10.1038/s41598-018-22382-x. Sci Rep. 2018. PMID: 29523799 Free PMC article.

50

Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability.

Ruiz-Santaquiteria M, de Castro S, Toro MA, de Lucio H, Gutiérrez KJ, Sánchez-Murcia PA, Jiménez MÁ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S. Ruiz-Santaquiteria M, et al. Among authors: gago f. Eur J Med Chem. 2018 Apr 10;149:238-247. doi: 10.1016/j.ejmech.2018.02.071. Epub 2018 Feb 24. Eur J Med Chem. 2018. PMID: 29501944 Free article.

51

Engineering Erg10 Thiolase from Saccharomyces cerevisiae as a Synthetic Toolkit for the Production of Branched-Chain Alcohols.

Torres-Salas P, Bernal V, López-Gallego F, Martínez-Crespo J, Sánchez-Murcia PA, Barrera V, Morales-Jiménez R, García-Sánchez A, Mañas-Fernández A, Seoane JM, Sagrera Polo M, Miranda JD, Calvo J, Huertas S, Torres JL, Alcalde-Bascones A, González-Barrera S, Gago F, Morreale A, González-Barroso MDM. Torres-Salas P, et al. Among authors: gago f. Biochemistry. 2018 Feb 27;57(8):1338-1348. doi: 10.1021/acs.biochem.7b01186. Epub 2018 Feb 6. Biochemistry. 2018. PMID: 29360348

These novel enzymes enrich the toolbox of combinatorial (bio)chemistry, paving the way for manufacturing a variety of alpha-substituted synthons. As a proof of concept, we have engineered Clostridium's 1-butanol pathway to obtain 2-ethyl-1-butanol, an alcohol that is inter …

These novel enzymes enrich the toolbox of combinatorial (bio)chemistry, paving the way for manufacturing a variety of alpha-substituted synt …

52

A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility.

Ma YT, Yang Y, Cai P, Sun DY, Sánchez-Murcia PA, Zhang XY, Jia WQ, Lei L, Guo M, Gago F, Wang H, Fang WS. Ma YT, et al. Among authors: gago f. J Nat Prod. 2018 Mar 23;81(3):524-533. doi: 10.1021/acs.jnatprod.7b00857. Epub 2018 Jan 23. J Nat Prod. 2018. PMID: 29359935

53

Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different β-cyclodextrins.

Salgado A, Tatunashvili E, Gogolashvili A, Chankvetadze B, Gago F. Salgado A, et al. Among authors: gago f. Phys Chem Chem Phys. 2017 Oct 25;19(41):27935-27939. doi: 10.1039/c7cp04761d. Phys Chem Chem Phys. 2017. PMID: 29022621

54

Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides.

de Lucio H, Gamo AM, Ruiz-Santaquiteria M, de Castro S, Sánchez-Murcia PA, Toro MA, Gutiérrez KJ, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S. de Lucio H, et al. Among authors: gago f. Eur J Med Chem. 2017 Nov 10;140:615-623. doi: 10.1016/j.ejmech.2017.09.032. Epub 2017 Sep 21. Eur J Med Chem. 2017. PMID: 29017116 Free article.

55

Structure-based domain assignment in Leishmania infantum EndoG: characterization of a pH-dependent regulatory switch and a C-terminal extension that largely dictates DNA substrate preferences.

Oliva C, Sánchez-Murcia PA, Rico E, Bravo A, Menéndez M, Gago F, Jiménez-Ruiz A. Oliva C, et al. Among authors: gago f. Nucleic Acids Res. 2017 Sep 6;45(15):9030-9045. doi: 10.1093/nar/gkx629. Nucleic Acids Res. 2017. PMID: 28911117 Free PMC article.

56

Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B.

Sánchez-Murcia PA, Cortés-Cabrera Á, Gago F. Sánchez-Murcia PA, et al. Among authors: gago f. J Comput Aided Mol Des. 2017 Oct;31(10):915-928. doi: 10.1007/s10822-017-0066-x. Epub 2017 Sep 12. J Comput Aided Mol Des. 2017. PMID: 28900796

57

Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations.

Cortés Cabrera Á, Sánchez-Murcia PA, Gago F. Cortés Cabrera Á, et al. Among authors: gago f. Phys Chem Chem Phys. 2017 Aug 30;19(34):23239-23246. doi: 10.1039/c7cp03659k. Phys Chem Chem Phys. 2017. PMID: 28825743

58

2'-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one-pot, one-step synthesis of nucleosides from poorly soluble purine bases.

Crespo N, Sánchez-Murcia PA, Gago F, Cejudo-Sanches J, Galmes MA, Fernández-Lucas J, Mancheño JM. Crespo N, et al. Among authors: gago f. Appl Microbiol Biotechnol. 2017 Oct;101(19):7187-7200. doi: 10.1007/s00253-017-8450-y. Epub 2017 Aug 7. Appl Microbiol Biotechnol. 2017. PMID: 28785897

59

First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity.

Ruiz-Santaquiteria M, Sánchez-Murcia PA, Toro MA, de Lucio H, Gutiérrez KJ, de Castro S, Carneiro FAC, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S. Ruiz-Santaquiteria M, et al. Among authors: gago f. Eur J Med Chem. 2017 Jul 28;135:49-59. doi: 10.1016/j.ejmech.2017.04.020. Epub 2017 Apr 13. Eur J Med Chem. 2017. PMID: 28431354 Free article.

60

Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells.

Trigili C, Barasoain I, Sánchez-Murcia PA, Bargsten K, Redondo-Horcajo M, Nogales A, Gardner NM, Meyer A, Naylor GJ, Gómez-Rubio E, Gago F, Steinmetz MO, Paterson I, Prota AE, Díaz JF. Trigili C, et al. Among authors: gago f. ACS Omega. 2016 Dec 31;1(6):1192-1204. doi: 10.1021/acsomega.6b00317. Epub 2016 Dec 13. ACS Omega. 2016. PMID: 30023505 Free PMC article.

61

Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis.

Gutiérrez-Fernández J, Saleh M, Alcorlo M, Gómez-Mejía A, Pantoja-Uceda D, Treviño MA, Voß F, Abdullah MR, Galán-Bartual S, Seinen J, Sánchez-Murcia PA, Gago F, Bruix M, Hammerschmidt S, Hermoso JA. Gutiérrez-Fernández J, et al. Among authors: gago f. Sci Rep. 2016 Dec 5;6:38094. doi: 10.1038/srep38094. Sci Rep. 2016. PMID: 27917891 Free PMC article.

62

Translation Elongation Factor eEF1A2 is a Novel Anticancer Target for the Marine Natural Product Plitidepsin.

Losada A, Muñoz-Alonso MJ, García C, Sánchez-Murcia PA, Martínez-Leal JF, Domínguez JM, Lillo MP, Gago F, Galmarini CM. Losada A, et al. Among authors: gago f. Sci Rep. 2016 Oct 7;6:35100. doi: 10.1038/srep35100. Sci Rep. 2016. PMID: 27713531 Free PMC article.

63

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase.

Sánchez-Murcia PA, Bueren-Calabuig JA, Camacho-Artacho M, Cortés-Cabrera Á, Gago F. Sánchez-Murcia PA, et al. Among authors: gago f. Biochemistry. 2016 Oct 18;55(41):5854-5864. doi: 10.1021/acs.biochem.6b00744. Epub 2016 Oct 10. Biochemistry. 2016. PMID: 27682658

64

A functional BH3 domain in an aquaporin from Leishmania infantum.

Genes CM, de Lucio H, González VM, Sánchez-Murcia PA, Rico E, Gago F, Fasel N, Jiménez-Ruiz A. Genes CM, et al. Among authors: gago f. Cell Death Discov. 2016 Jul 4;2:16043. doi: 10.1038/cddiscovery.2016.43. eCollection 2016. Cell Death Discov. 2016. PMID: 27551533 Free PMC article.

65

Pro-death activity of a BH3 domain in an aquaporin from the protozoan parasite Leishmania.

Genes CM, de Lucio H, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A. Genes CM, et al. Among authors: gago f. Cell Death Dis. 2016 Jul 28;7(7):e2318. doi: 10.1038/cddis.2016.229. Cell Death Dis. 2016. PMID: 27468694 Free PMC article. No abstract available.

66

Restoration of Microtubule Interaction and Cytotoxicity in D-seco Taxanes upon Incorporation of 20-Hydroxymethyl-4-allyloxy Groups.

Wang SR, Yang CG, Sánchez-Murcia PA, Snyder JP, Yan N, Sáez-Calvo G, Díaz JF, Gago F, Fang WS. Wang SR, et al. Among authors: gago f. Org Lett. 2015 Dec 18;17(24):6098-101. doi: 10.1021/acs.orglett.5b03119. Epub 2015 Dec 9. Org Lett. 2015. PMID: 26649936

67

A novel C,D-spirodioxene taxoid synthesized through an unexpected Pd-mediated ring cyclization.

Wang SR, Sánchez-Murcia PA, Gago F, Fang WS. Wang SR, et al. Among authors: gago f. Org Biomol Chem. 2016 Jan 7;14(1):345-52. doi: 10.1039/c5ob02131f. Org Biomol Chem. 2016. PMID: 26603551

68

Conservation of antiviral activity and improved selectivity in PMEO-DAPym upon pyrimidine to triazine scaffold hopping.

de Castro S, Fernández-Cureses G, Andrei G, Snoeck R, Sánchez-Murcia PA, Korba B, Gago F, Balzarini J, Camarasa MJ. de Castro S, et al. Among authors: gago f. Antiviral Res. 2015 Oct;122:64-8. doi: 10.1016/j.antiviral.2015.08.006. Epub 2015 Aug 11. Antiviral Res. 2015. PMID: 26275802

69

Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase from Escherichia coli.

Benavente R, Esteban-Torres M, Kohring GW, Cortés-Cabrera Á, Sánchez-Murcia PA, Gago F, Acebrón I, de las Rivas B, Muñoz R, Mancheño JM. Benavente R, et al. Among authors: gago f. Acta Crystallogr D Biol Crystallogr. 2015 Jul;71(Pt 7):1540-54. doi: 10.1107/S1399004715009281. Epub 2015 Jun 30. Acta Crystallogr D Biol Crystallogr. 2015. PMID: 26143925

70

A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).

Cortés-Cabrera Á, Gago F, Morreale A. Cortés-Cabrera Á, et al. Among authors: gago f. Methods Mol Biol. 2015;1289:89-100. doi: 10.1007/978-1-4939-2486-8_8. Methods Mol Biol. 2015. PMID: 25709035

71

Synthesis and evaluation of hybrid molecules targeting the vinca domain of tubulin.

Gherbovet O, Sánchez-Murcia PA, García Alvarez MC, Bignon J, Thoret S, Gago F, Roussi F. Gherbovet O, et al. Among authors: gago f. Org Biomol Chem. 2015 Mar 14;13(10):3144-54. doi: 10.1039/c4ob02114b. Org Biomol Chem. 2015. PMID: 25634805

72

The pyrimidine nucleoside phosphorylase of Mycoplasma hyorhinis and how it may affect nucleoside-based therapy.

Vande Voorde J, Liekens S, Gago F, Balzarini J. Vande Voorde J, et al. Among authors: gago f. Nucleosides Nucleotides Nucleic Acids. 2014;33(4-6):394-402. doi: 10.1080/15257770.2013.851394. Nucleosides Nucleotides Nucleic Acids. 2014. PMID: 24940697

73

One-pot synthesis of vinca alkaloids-phomopsin hybrids.

Gherbovet O, Coderch C, García Alvarez MC, Bignon J, Thoret S, Guéritte F, Gago F, Roussi F. Gherbovet O, et al. Among authors: gago f. J Med Chem. 2014 Jun 26;57(12):5470-6. doi: 10.1021/jm500530v. Epub 2014 Jun 10. J Med Chem. 2014. PMID: 24871162

74

Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold.

Sánchez AI, Meneses R, Mínguez JM, Núñez A, Castillo RR, Filace F, Burgos C, Vaquero JJ, Álvarez-Builla J, Cortés-Cabrera A, Gago F, Terricabras E, Segarra V. Sánchez AI, et al. Among authors: gago f. Org Biomol Chem. 2014 Jun 28;12(24):4233-42. doi: 10.1039/c4ob00175c. Org Biomol Chem. 2014. PMID: 24838636

75

Esterase LpEst1 from Lactobacillus plantarum: a novel and atypical member of the αβ hydrolase superfamily of enzymes.

Alvarez Y, Esteban-Torres M, Cortés-Cabrera A, Gago F, Acebrón I, Benavente R, Mardo K, de Las Rivas B, Muñoz R, Mancheño JM. Alvarez Y, et al. Among authors: gago f. PLoS One. 2014 Mar 24;9(3):e92257. doi: 10.1371/journal.pone.0092257. eCollection 2014. PLoS One. 2014. PMID: 24663330 Free PMC article.

76

Leishmania infantum EndoG is an endo/exo-nuclease essential for parasite survival.

Rico E, Oliva C, Gutierrez KJ, Alzate JF, Genes CM, Moreno D, Casanova E, Gigante A, Pérez-Pérez MJ, Camarasa MJ, Clos J, Gago F, Jiménez-Ruiz A. Rico E, et al. Among authors: gago f. PLoS One. 2014 Feb 26;9(2):e89526. doi: 10.1371/journal.pone.0089526. eCollection 2014. PLoS One. 2014. PMID: 24651293 Free PMC article.

77

Molecular recognition of epothilones by microtubules and tubulin dimers revealed by biochemical and NMR approaches.

Canales A, Nieto L, Rodríguez-Salarichs J, Sánchez-Murcia PA, Coderch C, Cortés-Cabrera A, Paterson I, Carlomagno T, Gago F, Andreu JM, Altmann KH, Jiménez-Barbero J, Díaz JF. Canales A, et al. Among authors: gago f. ACS Chem Biol. 2014 Apr 18;9(4):1033-43. doi: 10.1021/cb400673h. Epub 2014 Feb 25. ACS Chem Biol. 2014. PMID: 24524625 Free article.

78

Mechanistic insight into the reaction catalysed by bacterial type II dehydroquinases.

Coderch C, Lence E, Peón A, Lamb H, Hawkins AR, Gago F, González-Bello C. Coderch C, et al. Among authors: gago f. Biochem J. 2014 Mar 15;458(3):547-57. doi: 10.1042/BJ20131103. Biochem J. 2014. PMID: 24392963

79

ALFA: automatic ligand flexibility assignment.

Klett J, Cortés-Cabrera Á, Gil-Redondo R, Gago F, Morreale A. Klett J, et al. Among authors: gago f. J Chem Inf Model. 2014 Jan 27;54(1):314-23. doi: 10.1021/ci400453n. Epub 2014 Jan 15. J Chem Inf Model. 2014. PMID: 24392957

80

New horizons in pharmaceutical biotechnology by melding biology and engineering.

Parayil A, Gago F. Parayil A, et al. Among authors: gago f. Curr Opin Biotechnol. 2013 Dec;24(6):1069-71. doi: 10.1016/j.copbio.2013.10.001. Epub 2013 Oct 23. Curr Opin Biotechnol. 2013. PMID: 24161714 No abstract available.

81

Inhibitory effects of marine-derived DNA-binding anti-tumour tetrahydroisoquinolines on the Fanconi anaemia pathway.

Martínez S, Pérez L, Galmarini CM, Aracil M, Tercero JC, Gago F, Albella B, Bueren JA. Martínez S, et al. Among authors: gago f. Br J Pharmacol. 2013 Oct;170(4):871-82. doi: 10.1111/bph.12331. Br J Pharmacol. 2013. PMID: 23937566 Free PMC article.

82

Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.

Cortés-Cabrera A, Morris GM, Finn PW, Morreale A, Gago F. Cortés-Cabrera A, et al. Among authors: gago f. Br J Pharmacol. 2013 Oct;170(3):557-67. doi: 10.1111/bph.12294. Br J Pharmacol. 2013. PMID: 23826885 Free PMC article.

83

Synthesis and biological evaluation of a new series of highly functionalized 7'-homo-anhydrovinblastine derivatives.

Gherbovet O, Coderch C, García Alvarez MC, Bignon J, Thoret S, Martin MT, Guéritte F, Gago F, Roussi F. Gherbovet O, et al. Among authors: gago f. J Med Chem. 2013 Aug 8;56(15):6088-100. doi: 10.1021/jm4004347. Epub 2013 Jul 18. J Med Chem. 2013. PMID: 23822556

84

Probing the dimerization interface of Leishmania infantum trypanothione reductase with site-directed mutagenesis and short peptides.

Toro MA, Sánchez-Murcia PA, Moreno D, Ruiz-Santaquiteria M, Alzate JF, Negri A, Camarasa MJ, Gago F, Velázquez S, Jiménez-Ruiz A. Toro MA, et al. Among authors: gago f. Chembiochem. 2013 Jul 8;14(10):1212-7. doi: 10.1002/cbic.201200744. Epub 2013 Jun 6. Chembiochem. 2013. PMID: 23744811

85

Antiviral agents: structural basis of action and rational design.

Menéndez-Arias L, Gago F. Menéndez-Arias L, et al. Among authors: gago f. Subcell Biochem. 2013;68:599-630. doi: 10.1007/978-94-007-6552-8_20. Subcell Biochem. 2013. PMID: 23737066 Review.

86

5'-Trityl-substituted thymidine derivatives as a novel class of antileishmanial agents: Leishmania infantum EndoG as a potential target.

Casanova E, Moreno D, Gigante A, Rico E, Genes CM, Oliva C, Camarasa MJ, Gago F, Jiménez-Ruiz A, Pérez-Pérez MJ. Casanova E, et al. Among authors: gago f. ChemMedChem. 2013 Jul;8(7):1161-74. doi: 10.1002/cmdc.201300129. Epub 2013 Apr 26. ChemMedChem. 2013. PMID: 23625887

87

A structure-based design of new C2- and C13-substituted taxanes: tubulin binding affinities and extended quantitative structure-activity relationships using comparative binding energy (COMBINE) analysis.

Coderch C, Tang Y, Klett J, Zhang SE, Ma YT, Shaorong W, Matesanz R, Pera B, Canales A, Jiménez-Barbero J, Morreale A, Díaz JF, Fang WS, Gago F. Coderch C, et al. Among authors: gago f. Org Biomol Chem. 2013 May 14;11(18):3046-56. doi: 10.1039/c3ob40407b. Org Biomol Chem. 2013. PMID: 23532250 Free article.

88

Comparative binding energy COMBINE analysis for understanding the binding determinants of type II dehydroquinase inhibitors.

Peón A, Coderch C, Gago F, González-Bello C. Peón A, et al. Among authors: gago f. ChemMedChem. 2013 May;8(5):740-7. doi: 10.1002/cmdc.201300013. Epub 2013 Mar 1. ChemMedChem. 2013. PMID: 23450741

89

Molecular simulations of drug-receptor complexes in anticancer research.

Gago F. Gago F. Future Med Chem. 2012 Oct;4(15):1961-70. doi: 10.4155/fmc.12.149. Future Med Chem. 2012. PMID: 23088276 Review.

90

MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein-Protein Docking.

Klett J, Núñez-Salgado A, Dos Santos HG, Cortés-Cabrera Á, Perona A, Gil-Redondo R, Abia D, Gago F, Morreale A. Klett J, et al. Among authors: gago f. J Chem Theory Comput. 2012 Sep 11;8(9):3395-408. doi: 10.1021/ct300497z. Epub 2012 Aug 14. J Chem Theory Comput. 2012. PMID: 26605745

The correlation between the values afforded by MM-ISMSA and those from the other methods is quite remarkable (r(2) 0.9), and only 0.2-5.0 s (depending on the number of residues) are spent on a single calculation including an all vs all pairwise energy decomposition. ...

The correlation between the values afforded by MM-ISMSA and those from the other methods is quite remarkable (r(2) 0.9), and only 0.2-5.0 …

91

AtlasCBS: a web server to map and explore chemico-biological space.

Cortés-Cabrera A, Morreale A, Gago F, Abad-Zapatero C. Cortés-Cabrera A, et al. Among authors: gago f. J Comput Aided Mol Des. 2012 Sep;26(9):995-1003. doi: 10.1007/s10822-012-9587-5. Epub 2012 Jul 14. J Comput Aided Mol Des. 2012. PMID: 22798082

92

CRDOCK: an ultrafast multipurpose protein-ligand docking tool.

Cortés Cabrera Á, Klett J, Dos Santos HG, Perona A, Gil-Redondo R, Francis SM, Priego EM, Gago F, Morreale A. Cortés Cabrera Á, et al. Among authors: gago f. J Chem Inf Model. 2012 Aug 27;52(8):2300-9. doi: 10.1021/ci300194a. Epub 2012 Jul 19. J Chem Inf Model. 2012. PMID: 22764680

Testing CRDOCK on two widely used benchmarks, the ASTEX diverse set and the Directory of Useful Decoys, yielded a success rate of ~75% in pose prediction and an average AUC of 0.66. A typical ligand can be docked, on average, in just ~13 s. Extension to a representative gr …

Testing CRDOCK on two widely used benchmarks, the ASTEX diverse set and the Directory of Useful Decoys, yielded a success rate of ~75% in po …

93

Introduction of a fluorine atom at C3 of 3-deazauridine shifts its antimetabolic activity from inhibition of CTP synthetase to inhibition of orotidylate decarboxylase, an early event in the de novo pyrimidine nucleotide biosynthesis pathway.

Balzarini J, Gago F, Kulik W, van Kuilenburg AB, Karlsson A, Peterson MA, Robins MJ. Balzarini J, et al. Among authors: gago f. J Biol Chem. 2012 Aug 31;287(36):30444-54. doi: 10.1074/jbc.M112.378091. Epub 2012 Jun 24. J Biol Chem. 2012. PMID: 22730407 Free PMC article.

94

Recent advances in thymidine kinase 2 (TK2) inhibitors and new perspectives for potential applications.

Priego EM, Karlsson A, Gago F, Camarasa MJ, Balzarini J, Pérez-Pérez MJ. Priego EM, et al. Among authors: gago f. Curr Pharm Des. 2012;18(20):2981-94. doi: 10.2174/138161212800672787. Curr Pharm Des. 2012. PMID: 22571666 Free article. Review.

Thymidine kinase 2 (TK2), encoded on chromosome 16q22 of the human genome, is a deoxynucleoside kinase (dNK) that catalyzes the phosphorylation of the pyrimidine deoxynucleosides 2'-deoxythymidine (dThd), 2'-deoxyuridine (dUrd) and 2'- deoxycytidine (dCyd) to the corresponding de …

Thymidine kinase 2 (TK2), encoded on chromosome 16q22 of the human genome, is a deoxynucleoside kinase (dNK) that catalyzes the phosphorylat …

95

Characterization of pyrimidine nucleoside phosphorylase of Mycoplasma hyorhinis: implications for the clinical efficacy of nucleoside analogues.

Vande Voorde J, Gago F, Vrancken K, Liekens S, Balzarini J. Vande Voorde J, et al. Among authors: gago f. Biochem J. 2012 Jul 1;445(1):113-23. doi: 10.1042/BJ20112225. Biochem J. 2012. PMID: 22475552

96

Comparative binding energy (COMBINE) analysis supports a proposal for the binding mode of epothilones to β-tubulin.

Coderch C, Klett J, Morreale A, Fernando Díaz J, Gago F. Coderch C, et al. Among authors: gago f. ChemMedChem. 2012 May;7(5):836-43. doi: 10.1002/cmdc.201200065. Epub 2012 Mar 16. ChemMedChem. 2012. PMID: 22431398

97

A reverse combination of structure-based and ligand-based strategies for virtual screening.

Cortés-Cabrera A, Gago F, Morreale A. Cortés-Cabrera A, et al. Among authors: gago f. J Comput Aided Mol Des. 2012 Mar;26(3):319-27. doi: 10.1007/s10822-012-9558-x. Epub 2012 Mar 7. J Comput Aided Mol Des. 2012. PMID: 22395903

98

Rationale for the opposite stereochemistry of the major monoadducts and interstrand crosslinks formed by mitomycin C and its decarbamoylated analogue at CpG steps in DNA and the effect of cytosine modification on reactivity.

Bueren-Calabuig JA, Negri A, Morreale A, Gago F. Bueren-Calabuig JA, et al. Among authors: gago f. Org Biomol Chem. 2012 Feb 28;10(8):1543-52. doi: 10.1039/c1ob06675g. Epub 2012 Jan 5. Org Biomol Chem. 2012. PMID: 22222915 Free article.

99

Reflections on the past 25 years.

Gago F. Gago F. J Comput Aided Mol Des. 2012 Jan;26(1):45. doi: 10.1007/s10822-011-9510-5. Epub 2011 Dec 21. J Comput Aided Mol Des. 2012. PMID: 22187138 No abstract available.

100

Mechanistic insight into the catalytic activity of ββα-metallonucleases from computer simulations: Vibrio vulnificus periplasmic nuclease as a test case.

Bueren-Calabuig JA, Coderch C, Rico E, Jiménez-Ruiz A, Gago F. Bueren-Calabuig JA, et al. Among authors: gago f. Chembiochem. 2011 Nov 25;12(17):2615-22. doi: 10.1002/cbic.201100485. Epub 2011 Oct 6. Chembiochem. 2011. PMID: 22114054

101

Tubulin-based structure-affinity relationships for antimitotic Vinca alkaloids.

Coderch C, Morreale A, Gago F. Coderch C, et al. Among authors: gago f. Anticancer Agents Med Chem. 2012 Mar;12(3):219-25. doi: 10.2174/187152012800228841. Anticancer Agents Med Chem. 2012. PMID: 22044006

102

XPF-dependent DNA breaks and RNA polymerase II arrest induced by antitumor DNA interstrand crosslinking-mimetic alkaloids.

Feuerhahn S, Giraudon C, Martínez-Díez M, Bueren-Calabuig JA, Galmarini CM, Gago F, Egly JM. Feuerhahn S, et al. Among authors: gago f. Chem Biol. 2011 Aug 26;18(8):988-99. doi: 10.1016/j.chembiol.2011.06.007. Chem Biol. 2011. PMID: 21867914

103

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface.

Cabrera ÁC, Gil-Redondo R, Perona A, Gago F, Morreale A. Cabrera ÁC, et al. Among authors: gago f. J Comput Aided Mol Des. 2011 Sep;25(9):813-24. doi: 10.1007/s10822-011-9465-6. Epub 2011 Aug 9. J Comput Aided Mol Des. 2011. PMID: 21826555

In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSD …

In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and …

104

Temperature-induced melting of double-stranded DNA in the absence and presence of covalently bonded antitumour drugs: insight from molecular dynamics simulations.

Bueren-Calabuig JA, Giraudon C, Galmarini CM, Egly JM, Gago F. Bueren-Calabuig JA, et al. Among authors: gago f. Nucleic Acids Res. 2011 Oct;39(18):8248-57. doi: 10.1093/nar/gkr512. Epub 2011 Jul 3. Nucleic Acids Res. 2011. PMID: 21727089 Free PMC article.

105

Identification of aldo-keto reductase AKR1B10 as a selective target for modification and inhibition by prostaglandin A(1): implications for antitumoral activity.

Díez-Dacal B, Gayarre J, Gharbi S, Timms JF, Coderch C, Gago F, Pérez-Sala D. Díez-Dacal B, et al. Among authors: gago f. Cancer Res. 2011 Jun 15;71(12):4161-71. doi: 10.1158/0008-5472.CAN-10-3816. Epub 2011 Apr 20. Cancer Res. 2011. PMID: 21507934 Free article.

106

Unusual approach to 3-aryl-2-aminopyridines through a radical mechanism: synthesis and theoretical rationale from quantum mechanical calculations.

Camacho-Artacho M, Abet V, Frutos LM, Gago F, Alvarez-Builla J, Burgos C. Camacho-Artacho M, et al. Among authors: gago f. J Org Chem. 2011 Mar 4;76(5):1452-5. doi: 10.1021/jo102122h. Epub 2011 Jan 25. J Org Chem. 2011. PMID: 21265527

107

Synthesis, modeling and evaluation of 3'-(1-aryl-1H-tetrazol-5-ylamino)-substituted 3'-deoxythymidine derivatives as potent and selective human mitochondrial thymidine kinase inhibitors.

Van Poecke S, Negri A, Janssens J, Solaroli N, Karlsson A, Gago F, Balzarini J, Van Calenbergh S. Van Poecke S, et al. Among authors: gago f. Org Biomol Chem. 2011 Feb 7;9(3):892-901. doi: 10.1039/c0ob00591f. Epub 2010 Dec 2. Org Biomol Chem. 2011. PMID: 21127790

108

PM01183, a new DNA minor groove covalent binder with potent in vitro and in vivo anti-tumour activity.

Leal JF, Martínez-Díez M, García-Hernández V, Moneo V, Domingo A, Bueren-Calabuig JA, Negri A, Gago F, Guillén-Navarro MJ, Avilés P, Cuevas C, García-Fernández LF, Galmarini CM. Leal JF, et al. Among authors: gago f. Br J Pharmacol. 2010 Nov;161(5):1099-110. doi: 10.1111/j.1476-5381.2010.00945.x. Br J Pharmacol. 2010. PMID: 20977459 Free PMC article.

PM01183-DNA adducts in living cells give rise to double-strand breaks, triggering S-phase accumulation and apoptosis. The potent cytotoxic activity of PM01183 was ascertained in a 23-cell line panel with a mean GI(50) value of 2.7 nM. ...

PM01183-DNA adducts in living cells give rise to double-strand breaks, triggering S-phase accumulation and apoptosis. The potent cyto …

109

Understanding the key factors that control the inhibition of type II dehydroquinase by (2R)-2-benzyl-3-dehydroquinic acids.

Peón A, Otero JM, Tizón L, Prazeres VF, Llamas-Saiz AL, Fox GC, van Raaij MJ, Lamb H, Hawkins AR, Gago F, Castedo L, González-Bello C. Peón A, et al. Among authors: gago f. ChemMedChem. 2010 Oct 4;5(10):1726-33. doi: 10.1002/cmdc.201000281. ChemMedChem. 2010. PMID: 20815012

110

3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase.

Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S. Van Poecke S, et al. Among authors: gago f. J Med Chem. 2010 Apr 8;53(7):2902-12. doi: 10.1021/jm901532h. J Med Chem. 2010. PMID: 20218622 Free article.

This behavior is rationalized by suggesting that the inhibitors occupy the substrate-binding site in a TK-2-ATP complex that maintains the enzyme's active site in a closed conformation through the stabilization of a small lid domain....

This behavior is rationalized by suggesting that the inhibitors occupy the substrate-binding site in a TK-2-ATP complex that maintains the e …

111

Intramolecular cation-pi interactions as the driving force to restrict the conformation of certain nucleosides.

Casanova E, Priego EM, Jimeno ML, Aguado L, Negri A, Gago F, Camarasa MJ, Pérez-Pérez MJ. Casanova E, et al. Among authors: gago f. J Org Chem. 2010 Mar 19;75(6):1974-81. doi: 10.1021/jo902677s. J Org Chem. 2010. PMID: 20192191

112

In memoriam. Angel Ramírez Ortiz (1966-2008).

Abia D, Bastolla U, Chacón P, Fábrega C, Gago F, Morreale A, Tramontano A. Abia D, et al. Among authors: gago f. Proteins. 2010 Jan;78(1):iii-viii. doi: 10.1002/prot.22660. Proteins. 2010. PMID: 19937956 No abstract available.

113

gCOMBINE: A graphical user interface to perform structure-based comparative binding energy (COMBINE) analysis on a set of ligand-receptor complexes.

Gil-Redondo R, Klett J, Gago F, Morreale A. Gil-Redondo R, et al. Among authors: gago f. Proteins. 2010 Jan;78(1):162-72. doi: 10.1002/prot.22543. Proteins. 2010. PMID: 19705486

114

Protein-protein interactions at an enzyme-substrate interface: characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase.

Negri A, Rodríguez-Larrea D, Marco E, Jiménez-Ruiz A, Sánchez-Ruiz JM, Gago F. Negri A, et al. Among authors: gago f. Proteins. 2010 Jan;78(1):36-51. doi: 10.1002/prot.22490. Proteins. 2010. PMID: 19585660

115

The dual role of thymidine phosphorylase in cancer development and chemotherapy.

Bronckaers A, Gago F, Balzarini J, Liekens S. Bronckaers A, et al. Among authors: gago f. Med Res Rev. 2009 Nov;29(6):903-53. doi: 10.1002/med.20159. Med Res Rev. 2009. PMID: 19434693 Free PMC article. Review.

116

Molecular pharmacology and antitumor activity of Zalypsis in several human cancer cell lines.

Leal JF, García-Hernández V, Moneo V, Domingo A, Bueren-Calabuig JA, Negri A, Gago F, Guillén-Navarro MJ, Avilés P, Cuevas C, García-Fernández LF, Galmarini CM. Leal JF, et al. Among authors: gago f. Biochem Pharmacol. 2009 Jul 15;78(2):162-70. doi: 10.1016/j.bcp.2009.04.003. Epub 2009 Apr 11. Biochem Pharmacol. 2009. PMID: 19427997

Zalypsis-DNA adducts eventually give rise to double-strand breaks, triggering S-phase accumulation and apoptotic cell death. The potent cytotoxic activity of Zalypsis was ascertained in a 24 cell line panel. ...

Zalypsis-DNA adducts eventually give rise to double-strand breaks, triggering S-phase accumulation and apoptotic cell death. The pote …

117

Identification of aspartic acid-203 in human thymidine phosphorylase as an important residue for both catalysis and non-competitive inhibition by the small molecule "crystallization chaperone" 5'-O-tritylinosine (KIN59).

Bronckaers A, Aguado L, Negri A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ, Gago F, Liekens S. Bronckaers A, et al. Among authors: gago f. Biochem Pharmacol. 2009 Aug 1;78(3):231-40. doi: 10.1016/j.bcp.2009.04.011. Epub 2009 Apr 21. Biochem Pharmacol. 2009. PMID: 19389384 Free article.

118

Human mitochondrial thymidine kinase is selectively inhibited by 3'-thiourea derivatives of beta-thymidine: identification of residues crucial for both inhibition and catalytic activity.

Balzarini J, Van Daele I, Negri A, Solaroli N, Karlsson A, Liekens S, Gago F, Van Calenbergh S. Balzarini J, et al. Among authors: gago f. Mol Pharmacol. 2009 May;75(5):1127-36. doi: 10.1124/mol.108.053785. Epub 2009 Feb 20. Mol Pharmacol. 2009. PMID: 19233899

119

Leishmania infantum expresses a mitochondrial nuclease homologous to EndoG that migrates to the nucleus in response to an apoptotic stimulus.

Rico E, Alzate JF, Arias AA, Moreno D, Clos J, Gago F, Moreno I, Domínguez M, Jiménez-Ruiz A. Rico E, et al. Among authors: gago f. Mol Biochem Parasitol. 2009 Jan;163(1):28-38. doi: 10.1016/j.molbiopara.2008.09.007. Epub 2008 Oct 2. Mol Biochem Parasitol. 2009. PMID: 18940204

120

The Protein kinase inhibitor balanol: structure-activity relationships and structure-based computational studies.

Pande V, Ramos MJ, Gago F. Pande V, et al. Among authors: gago f. Anticancer Agents Med Chem. 2008 Aug;8(6):638-45. doi: 10.2174/187152008785133056. Anticancer Agents Med Chem. 2008. PMID: 18690827 Review.

121

Optimization of taxane binding to microtubules: binding affinity dissection and incremental construction of a high-affinity analog of paclitaxel.

Matesanz R, Barasoain I, Yang CG, Wang L, Li X, de Inés C, Coderch C, Gago F, Barbero JJ, Andreu JM, Fang WS, Díaz JF. Matesanz R, et al. Among authors: gago f. Chem Biol. 2008 Jun;15(6):573-85. doi: 10.1016/j.chembiol.2008.05.008. Chem Biol. 2008. PMID: 18559268

122

Relevance of the Fanconi anemia pathway in the response of human cells to trabectedin.

Casado JA, Río P, Marco E, García-Hernández V, Domingo A, Pérez L, Tercero JC, Vaquero JJ, Albella B, Gago F, Bueren JA. Casado JA, et al. Among authors: gago f. Mol Cancer Ther. 2008 May;7(5):1309-18. doi: 10.1158/1535-7163.MCT-07-2432. Mol Cancer Ther. 2008. PMID: 18483318

123

Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): present and future.

Pérez-Pérez MJ, Priego EM, Hernández AI, Familiar O, Camarasa MJ, Negri A, Gago F, Balzarini J. Pérez-Pérez MJ, et al. Among authors: gago f. Med Res Rev. 2008 Sep;28(5):797-820. doi: 10.1002/med.20124. Med Res Rev. 2008. PMID: 18459168 Free PMC article. Review.

124

Exploring acyclic nucleoside analogues as inhibitors of Mycobacterium tuberculosis thymidylate kinase.

Familiar O, Munier-Lehmann H, Negri A, Gago F, Douguet D, Rigouts L, Hernández AI, Camarasa MJ, Pérez-Pérez MJ. Familiar O, et al. Among authors: gago f. ChemMedChem. 2008 Jul;3(7):1083-93. doi: 10.1002/cmdc.200800060. ChemMedChem. 2008. PMID: 18418833

125

7,5'-O-dibenzylinosines: synthesis and studies on their conformational properties.

Casanova E, Aguado L, Jimeno ML, Gago F, Camarasa MJ, Pérez-Pérez MJ. Casanova E, et al. Among authors: gago f. Nucleosides Nucleotides Nucleic Acids. 2007;26(6-7):695-9. doi: 10.1080/15257770701490696. Nucleosides Nucleotides Nucleic Acids. 2007. PMID: 18066882

126

Overcoming the inadequacies or limitations of experimental structures as drug targets by using computational modeling tools and molecular dynamics simulations.

Marco E, Gago F. Marco E, et al. Among authors: gago f. ChemMedChem. 2007 Oct;2(10):1388-401. doi: 10.1002/cmdc.200700087. ChemMedChem. 2007. PMID: 17806089 Review.

127

Antitumor activity, X-ray crystal structure, and DNA binding properties of thiocoraline A, a natural bisintercalating thiodepsipeptide.

Negri A, Marco E, García-Hernández V, Domingo A, Llamas-Saiz AL, Porto-Sandá S, Riguera R, Laine W, David-Cordonnier MH, Bailly C, García-Fernández LF, Vaquero JJ, Gago F. Negri A, et al. Among authors: gago f. J Med Chem. 2007 Jul 12;50(14):3322-33. doi: 10.1021/jm070381s. Epub 2007 Jun 16. J Med Chem. 2007. PMID: 17571868

128

Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics.

Negri A, Marco E, Damborsky J, Gago F. Negri A, et al. Among authors: gago f. J Mol Graph Model. 2007 Oct;26(3):643-51. doi: 10.1016/j.jmgm.2007.03.010. Epub 2007 Mar 24. J Mol Graph Model. 2007. PMID: 17451982

Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal modes....

Additional support for the different entry and exit pathways was independently obtained from an examination of the enzyme's normal mo …

129

N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors.

Hernandez AI, Familiar O, Negri A, Rodríguez-Barrios F, Gago F, Karlsson A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ. Hernandez AI, et al. Among authors: gago f. J Med Chem. 2006 Dec 28;49(26):7766-73. doi: 10.1021/jm0610550. J Med Chem. 2006. PMID: 17181158

130

Further insight into the DNA recognition mechanism of trabectedin from the differential affinity of its demethylated analogue ecteinascidin ET729 for the triplet DNA binding site CGA.

Marco E, David-Cordonnier MH, Bailly C, Cuevas C, Gago F. Marco E, et al. Among authors: gago f. J Med Chem. 2006 Nov 16;49(23):6925-9. doi: 10.1021/jm060640y. J Med Chem. 2006. PMID: 17154523

131

Suppression of the acuH13 and acuH31 nonsense mutations in the carnitine/acylcarnitine translocase (acuH) gene of Aspergillus nidulans by the G265S substitution in the domain 2 of the release factor eRF1.

Martínez O, Marco E, Gago F, Laborda F, Ramón De Lucas J. Martínez O, et al. Among authors: gago f. Fungal Genet Biol. 2007 Feb;44(2):139-51. doi: 10.1016/j.fgb.2006.07.008. Epub 2006 Sep 12. Fungal Genet Biol. 2007. PMID: 16971148

132

Mutational pathways, resistance profile, and side effects of cyanovirin relative to human immunodeficiency virus type 1 strains with N-glycan deletions in their gp120 envelopes.

Balzarini J, Van Laethem K, Peumans WJ, Van Damme EJ, Bolmstedt A, Gago F, Schols D. Balzarini J, et al. Among authors: gago f. J Virol. 2006 Sep;80(17):8411-21. doi: 10.1128/JVI.00369-06. J Virol. 2006. PMID: 16912292 Free PMC article.

133

Cross-talk between nucleotide excision and homologous recombination DNA repair pathways in the mechanism of action of antitumor trabectedin.

Herrero AB, Martín-Castellanos C, Marco E, Gago F, Moreno S. Herrero AB, et al. Among authors: gago f. Cancer Res. 2006 Aug 15;66(16):8155-62. doi: 10.1158/0008-5472.CAN-06-0179. Cancer Res. 2006. PMID: 16912194

The basis for the NER-dependent toxicity has not yet been elucidated but it has been proposed as the major determinant for the drug's cytotoxicity. To study the in vivo mode of action of trabectedin and to explore the role of NER in its cytotoxicity, we used the fission ye …

The basis for the NER-dependent toxicity has not yet been elucidated but it has been proposed as the major determinant for the drug's …

134

Dimerization inhibitors of HIV-1 reverse transcriptase, protease and integrase: a single mode of inhibition for the three HIV enzymes?

Camarasa MJ, Velázquez S, San-Félix A, Pérez-Pérez MJ, Gago F. Camarasa MJ, et al. Among authors: gago f. Antiviral Res. 2006 Sep;71(2-3):260-7. doi: 10.1016/j.antiviral.2006.05.021. Epub 2006 Jun 28. Antiviral Res. 2006. PMID: 16872687 Free article. Review.

135

Involvement of novel human immunodeficiency virus type 1 reverse transcriptase mutations in the regulation of resistance to nucleoside inhibitors.

Svicher V, Sing T, Santoro MM, Forbici F, Rodríguez-Barrios F, Bertoli A, Beerenwinkel N, Bellocchi MC, Gago F, d'Arminio Monforte A, Antinori A, Lengauer T, Ceccherini-Silberstein F, Perno CF. Svicher V, et al. Among authors: gago f. J Virol. 2006 Jul;80(14):7186-98. doi: 10.1128/JVI.02084-05. J Virol. 2006. PMID: 16809324 Free PMC article.

136

Discovery of TSAO derivatives with an unusual HIV-1 activity/resistance profile.

de Castro S, García-Aparicio C, Van Laethem K, Gago F, Lobatón E, De Clercq E, Balzarini J, Camarasa MJ, Velázquez S. de Castro S, et al. Among authors: gago f. Antiviral Res. 2006 Aug;71(1):15-23. doi: 10.1016/j.antiviral.2006.02.009. Epub 2006 Mar 29. Antiviral Res. 2006. PMID: 16616962

137

Mitochondrial thymidine kinase inhibitors.

Pérez-Pérez MJ, Hernández AI, Priego EM, Rodríguez-Barrios F, Gago F, Camarasa MJ, Balzarini J. Pérez-Pérez MJ, et al. Among authors: gago f. Curr Top Med Chem. 2005;5(13):1205-19. doi: 10.2174/156802605774463097. Curr Top Med Chem. 2005. PMID: 16305527 Review.

138

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations.

Marco E, Negri A, Luque FJ, Gago F. Marco E, et al. Among authors: gago f. Nucleic Acids Res. 2005 Nov 10;33(19):6214-24. doi: 10.1093/nar/gki916. Print 2005. Nucleic Acids Res. 2005. PMID: 16282585 Free PMC article.

139

Binding of 5'-GMP to the GluR2 AMPA receptor: insight from targeted molecular dynamics simulations.

Mendieta J, Gago F, Ramírez G. Mendieta J, et al. Among authors: gago f. Biochemistry. 2005 Nov 8;44(44):14470-6. doi: 10.1021/bi051084x. Biochemistry. 2005. PMID: 16262247

140

Improving the antiviral efficacy and selectivity of HIV-1 reverse transcriptase inhibitor TSAO-T by the introduction of functional groups at the N-3 position.

Bonache MC, Chamorro C, Velázquez S, De Clercq E, Balzarini J, Barrios FR, Gago F, Camarasa MJ, San-Félix A. Bonache MC, et al. Among authors: gago f. J Med Chem. 2005 Oct 20;48(21):6653-60. doi: 10.1021/jm050437n. J Med Chem. 2005. PMID: 16220981

141

Targeting HIV protease: from peptidomimetics to non-peptide inhibitors.

Gago F. Gago F. IDrugs. 1999 Apr;2(4):309-20. IDrugs. 1999. PMID: 16158350

142

DNA structural similarity in the 2:1 complexes of the antitumor drugs trabectedin (Yondelis) and chromomycin A3 with an oligonucleotide sequence containing two adjacent TGG binding sites on opposing strands.

Marco E, Gago F. Marco E, et al. Among authors: gago f. Mol Pharmacol. 2005 Dec;68(6):1559-67. doi: 10.1124/mol.105.015685. Epub 2005 Sep 8. Mol Pharmacol. 2005. PMID: 16150929

Despite their different binding modes, the cytotoxicity profiles of these two drugs, as assessed in the COMPARE analysis carried out by the National Cancer Institute on data from 60 human tumor cell lines, are highly correlated (Pearson's correlation coefficient of 0.96). …

Despite their different binding modes, the cytotoxicity profiles of these two drugs, as assessed in the COMPARE analysis carried out by the …

143

High sequence conservation of human immunodeficiency virus type 1 reverse transcriptase under drug pressure despite the continuous appearance of mutations.

Ceccherini-Silberstein F, Gago F, Santoro M, Gori C, Svicher V, Rodríguez-Barrios F, d'Arrigo R, Ciccozzi M, Bertoli A, d'Arminio Monforte A, Balzarini J, Antinori A, Perno CF. Ceccherini-Silberstein F, et al. Among authors: gago f. J Virol. 2005 Aug;79(16):10718-29. doi: 10.1128/JVI.79.16.10718-10729.2005. J Virol. 2005. PMID: 16051864 Free PMC article.

144

Predictive value of apoptosis, proliferation, HER-2, and topoisomerase IIalpha for anthracycline chemotherapy in locally advanced breast cancer.

Arpino G, Ciocca DR, Weiss H, Allred DC, Daguerre P, Vargas-Roig L, Leuzzi M, Gago F, Elledge R, Mohsin SK. Arpino G, et al. Among authors: gago f. Breast Cancer Res Treat. 2005 Jul;92(1):69-75. doi: 10.1007/s10549-005-1721-9. Breast Cancer Res Treat. 2005. PMID: 15980993

145

The role of Thr139 in the human immunodeficiency virus type 1 reverse transcriptase sensitivity to (+)-calanolide A.

Auwerx J, Rodríguez-Barrios F, Ceccherini-Silberstein F, San-Félix A, Velázquez S, De Clercq E, Camarasa MJ, Perno CF, Gago F, Balzarini J. Auwerx J, et al. Among authors: gago f. Mol Pharmacol. 2005 Sep;68(3):652-9. doi: 10.1124/mol.105.012351. Epub 2005 Jun 16. Mol Pharmacol. 2005. PMID: 15961674

146

Molecular determinants of topoisomerase I poisoning by lamellarins: comparison with camptothecin and structure-activity relationships.

Marco E, Laine W, Tardy C, Lansiaux A, Iwao M, Ishibashi F, Bailly C, Gago F. Marco E, et al. Among authors: gago f. J Med Chem. 2005 Jun 2;48(11):3796-807. doi: 10.1021/jm049060w. J Med Chem. 2005. PMID: 15916431

147

The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations.

Rodríguez-Barrios F, Balzarini J, Gago F. Rodríguez-Barrios F, et al. Among authors: gago f. J Am Chem Soc. 2005 May 25;127(20):7570-8. doi: 10.1021/ja042289g. J Am Chem Soc. 2005. PMID: 15898808

As an extension of this work, we now apply the same methodology to drive the enzyme's conformation from the unbound state to the drug-bound state in the presence of the NNRTI. ...

As an extension of this work, we now apply the same methodology to drive the enzyme's conformation from the unbound state to the drug …

148

The N137 and P140 amino acids in the p51 and the P95 amino acid in the p66 subunit of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase are instrumental to maintain catalytic activity and to design new classes of anti-HIV-1 drugs.

Auwerx J, Van Nieuwenhove J, Rodríguez-Barrios F, de Castro S, Velázquez S, Ceccherini-Silberstein F, De Clercq E, Camarasa MJ, Perno CF, Gago F, Balzarini J. Auwerx J, et al. Among authors: gago f. FEBS Lett. 2005 Apr 25;579(11):2294-300. doi: 10.1016/j.febslet.2005.02.077. FEBS Lett. 2005. PMID: 15848161 Free article.

Nine RT mutants at amino acid 137 were constructed bearing the mutations Y, K, T, D, A, Q, S, H or E. The prolines at amino acid positions 95 and 140 were replaced by alanine in separate enzymes. ...

Nine RT mutants at amino acid 137 were constructed bearing the mutations Y, K, T, D, A, Q, S, H or E. The prolines at amino acid posi …

149

The amino acid Asn136 in HIV-1 reverse transcriptase (RT) maintains efficient association of both RT subunits and enables the rational design of novel RT inhibitors.

Balzarini J, Auwerx J, Rodríguez-Barrios F, Chedad A, Farkas V, Ceccherini-Silberstein F, García-Aparicio C, Velázquez S, De Clercq E, Perno CF, Camarasa MJ, Gago F. Balzarini J, et al. Among authors: gago f. Mol Pharmacol. 2005 Jul;68(1):49-60. doi: 10.1124/mol.105.012435. Epub 2005 Apr 15. Mol Pharmacol. 2005. PMID: 15833734

150

Quantitative analysis of substrate specificity of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26.

Kmunícek J, Hynková K, Jedlicka T, Nagata Y, Negri A, Gago F, Wade RC, Damborský J. Kmunícek J, et al. Among authors: gago f. Biochemistry. 2005 Mar 8;44(9):3390-401. doi: 10.1021/bi047912o. Biochemistry. 2005. PMID: 15736949

151

Phosphorylation modulates the alpha-helical structure and polymerization of a peptide from the third tau microtubule-binding repeat.

Mendieta J, Fuertes MA, Kunjishapatham R, Santa-María I, Moreno FJ, Alonso C, Gago F, Muñoz V, Avila J, Hernández F. Mendieta J, et al. Among authors: gago f. Biochim Biophys Acta. 2005 Jan 18;1721(1-3):16-26. doi: 10.1016/j.bbagen.2004.09.009. Epub 2004 Nov 5. Biochim Biophys Acta. 2005. PMID: 15652175

Paired helical filaments (PHFs) isolated from patients with Alzheimer's disease (AD) mainly consist of the microtubule-associated protein tau in a hyperphosphorylated form. ...

Paired helical filaments (PHFs) isolated from patients with Alzheimer's disease (AD) mainly consist of the microtubule-associated pro …

152

ET-18-OCH3 (edelfosine): a selective antitumour lipid targeting apoptosis through intracellular activation of Fas/CD95 death receptor.

Mollinedo F, Gajate C, Martín-Santamaría S, Gago F. Mollinedo F, et al. Among authors: gago f. Curr Med Chem. 2004 Dec;11(24):3163-84. doi: 10.2174/0929867043363703. Curr Med Chem. 2004. PMID: 15579006 Review.

153

Understanding the basis of resistance in the irksome Lys103Asn HIV-1 reverse transcriptase mutant through targeted molecular dynamics simulations.

Rodríguez-Barrios F, Gago F. Rodríguez-Barrios F, et al. Among authors: gago f. J Am Chem Soc. 2004 Dec 1;126(47):15386-7. doi: 10.1021/ja045409t. J Am Chem Soc. 2004. PMID: 15563158

154

Modelling and simulation: a computational perspective in anticancer drug discovery.

Gago F. Gago F. Curr Med Chem Anticancer Agents. 2004 Sep;4(5):401-3. doi: 10.2174/1568011043352786. Curr Med Chem Anticancer Agents. 2004. PMID: 15379692 Review.

155

In silico activation of Src tyrosine kinase reveals the molecular basis for intramolecular autophosphorylation.

Mendieta J, Gago F. Mendieta J, et al. Among authors: gago f. J Mol Graph Model. 2004 Oct;23(2):189-98. doi: 10.1016/j.jmgm.2004.06.001. J Mol Graph Model. 2004. PMID: 15363460

156

Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis.

Martín-Santamaría S, Muñoz-Muriedas J, Luque FJ, Gago F. Martín-Santamaría S, et al. Among authors: gago f. J Med Chem. 2004 Aug 26;47(18):4471-82. doi: 10.1021/jm049877p. J Med Chem. 2004. PMID: 15317459

157

Structural basis for the binding of didemnins to human elongation factor eEF1A and rationale for the potent antitumor activity of these marine natural products.

Marco E, Martín-Santamaría S, Cuevas C, Gago F. Marco E, et al. Among authors: gago f. J Med Chem. 2004 Aug 26;47(18):4439-52. doi: 10.1021/jm0306428. J Med Chem. 2004. PMID: 15317456

158

Identification of the minimal conserved structure of HIV-1 protease in the presence and absence of drug pressure.

Ceccherini-Silberstein F, Erba F, Gago F, Bertoli A, Forbici F, Bellocchi MC, Gori C, D'Arrigo R, Marcon L, Balotta C, Antinori A, Monforte AD, Perno CF. Ceccherini-Silberstein F, et al. Among authors: gago f. AIDS. 2004 Aug 20;18(12):F11-9. doi: 10.1097/01.aids.0000131394.76221.02. AIDS. 2004. PMID: 15280771

159

HIV protease inhibition: limited recent progress and advances in understanding current pitfalls.

Rodríguez-Barrios F, Gago F. Rodríguez-Barrios F, et al. Among authors: gago f. Curr Top Med Chem. 2004;4(9):991-1007. doi: 10.2174/1568026043388529. Curr Top Med Chem. 2004. PMID: 15134553 Review.

160

TSAO compounds: the comprehensive story of a unique family of HIV-1 specific inhibitors of reverse transcriptase.

Camarasa MJ, San-Félix A, Velázquez S, Pérez-Pérez MJ, Gago F, Balzarini J. Camarasa MJ, et al. Among authors: gago f. Curr Top Med Chem. 2004;4(9):945-63. doi: 10.2174/1568026043388600. Curr Top Med Chem. 2004. PMID: 15134550 Free article. Review.

161

Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles.

Rodríguez-Barrios F, Gago F. Rodríguez-Barrios F, et al. Among authors: gago f. J Am Chem Soc. 2004 Mar 10;126(9):2718-9. doi: 10.1021/ja038893t. J Am Chem Soc. 2004. PMID: 14995186

162

Benzo[f]azino[2,1-a]phthalazinium cations: novel DNA intercalating chromophores with antiproliferative activity.

Martínez V, Burgos C, Alvarez-Builla J, Fernández G, Domingo A, García-Nieto R, Gago F, Manzanares I, Cuevas C, Vaquero JJ. Martínez V, et al. Among authors: gago f. J Med Chem. 2004 Feb 26;47(5):1136-48. doi: 10.1021/jm0310434. J Med Chem. 2004. PMID: 14971893

163

Role of histidine-85 in the catalytic mechanism of thymidine phosphorylase as assessed by targeted molecular dynamics simulations and quantum mechanical calculations.

Mendieta J, Martín-Santamaría S, Priego EM, Balzarini J, Camarasa MJ, Pérez-Pérez MJ, Gago F. Mendieta J, et al. Among authors: gago f. Biochemistry. 2004 Jan 20;43(2):405-14. doi: 10.1021/bi034793o. Biochemistry. 2004. PMID: 14717594

164

Development of a new family of conformationally restricted peptides as potent nucleators of beta-turns. Design, synthesis, structure, and biological evaluation of a beta-lactam peptide analogue of melanostatin.

Palomo C, Aizpurua JM, Benito A, Miranda JI, Fratila RM, Matute C, Domercq M, Gago F, Martin-Santamaria S, Linden A. Palomo C, et al. Among authors: gago f. J Am Chem Soc. 2003 Dec 31;125(52):16243-60. doi: 10.1021/ja038180a. J Am Chem Soc. 2003. PMID: 14692766

165

Comparative binding energy analysis of haloalkane dehalogenase substrates: modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.

Kmunícek J, Bohác M, Luengo S, Gago F, Wade RC, Damborský J. Kmunícek J, et al. Among authors: gago f. J Comput Aided Mol Des. 2003 May-Jun;17(5-6):299-311. doi: 10.1023/a:1026159215220. J Comput Aided Mol Des. 2003. PMID: 14635723

166

Synthesis, activity, and molecular modeling studies of novel human aldose reductase inhibitors based on a marine natural product.

de la Fuente JA, Manzanaro S, Martín MJ, de Quesada TG, Reymundo I, Luengo SM, Gago F. de la Fuente JA, et al. Among authors: gago f. J Med Chem. 2003 Nov 20;46(24):5208-21. doi: 10.1021/jm030957n. J Med Chem. 2003. PMID: 14613323

167

Solution structure and stability of a disulfide cross-linked nucleopeptide duplex.

Gómez-Pinto I, Marchán V, Gago F, Grandas A, González C. Gómez-Pinto I, et al. Among authors: gago f. Chem Commun (Camb). 2003 Oct 21;(20):2558-9. doi: 10.1039/b307300a. Chem Commun (Camb). 2003. PMID: 14594279

NMR methods are used to study the structure and stability of the duplex formed by the nucleopeptide [Ac-Cys-Gly-Ala-Hse(p3'dGCATGC)-Ala-OH]2[S-S], in which the oligonucleotide is self-complementary and the cysteine residues of the two peptide chains form a disulfide …

NMR methods are used to study the structure and stability of the duplex formed by the nucleopeptide [Ac-Cys-Gly-Ala-Hse(p3'dGCATGC)-Ala-OH]2 …

168

Towards new thymidine phosphorylase/PD-ECGF inhibitors based on the transition state of the enzyme reaction.

Priego EM, Mendieta J, Gago F, Balzarini J, De Clercq E, Camarasa MJ, Pérez-Pérez MJ. Priego EM, et al. Among authors: gago f. Nucleosides Nucleotides Nucleic Acids. 2003 May-Aug;22(5-8):951-3. doi: 10.1081/NCN-120022693. Nucleosides Nucleotides Nucleic Acids. 2003. PMID: 14565319

169

Improving the selectivity of acyclic nucleoside analogues as inhibitors of human mitochondrial thymidine kinase: replacement of a triphenylmethoxy moiety with substituted amines and carboxamides.

Hernández AI, Balzarini J, Rodríguez-Barrios F, San-Félix A, Karlsson A, Gago F, Camarasa MJ, Pérez-Pérez MJ. Hernández AI, et al. Among authors: gago f. Bioorg Med Chem Lett. 2003 Sep 15;13(18):3027-30. doi: 10.1016/s0960-894x(03)00639-5. Bioorg Med Chem Lett. 2003. PMID: 12941326

170

Synthesis and structural characterization of pyrimidine bi- and tricyclic nucleosides with sugar puckers conformationally locked into the eastern region of the pseudorotational cycle.

Chamorro C, Luengo SM, Bonache MC, Velázquez S, Pérez-Pérez MJ, Camarasa MJ, Gago F, Jimeno ML, San-Félix A. Chamorro C, et al. Among authors: gago f. J Org Chem. 2003 Aug 22;68(17):6695-704. doi: 10.1021/jo034088l. J Org Chem. 2003. PMID: 12919035

171

Guanidinium receptors as enantioselective amino acid membrane carriers.

Breccia P, Van Gool M, Pérez-Fernández R, Martín-Santamaría S, Gago F, Prados P, de Mendoza J. Breccia P, et al. Among authors: gago f. J Am Chem Soc. 2003 Jul 9;125(27):8270-84. doi: 10.1021/ja026860s. J Am Chem Soc. 2003. PMID: 12837099

172

Current perspective of information technologies in drug discovery.

Sanz F, Gago F. Sanz F, et al. Among authors: gago f. J Comput Aided Mol Des. 2002 Nov;16(11):767-8. doi: 10.1023/a:1023821300566. J Comput Aided Mol Des. 2002. PMID: 12825787 No abstract available.

173

Assessment by molecular dynamics simulations of the structural determinants of DNA-binding specificity for transcription factor Sp1.

Marco E, García-Nieto R, Gago F. Marco E, et al. Among authors: gago f. J Mol Biol. 2003 Apr 18;328(1):9-32. doi: 10.1016/s0022-2836(03)00243-2. J Mol Biol. 2003. PMID: 12683994

174

Advances in the chemistry and pharmacology of ecteinascidins, a promising new class of anti-cancer agents.

Manzanares I, Cuevas C, García-Nieto R, Marco E, Gago F. Manzanares I, et al. Among authors: gago f. Curr Med Chem Anticancer Agents. 2001 Nov;1(3):257-76. doi: 10.2174/1568011013354561. Curr Med Chem Anticancer Agents. 2001. PMID: 12678757 Review.

175

Solution structure and stability of tryptophan-containing nucleopeptide duplexes.

Gómez-Pinto I, Marchán V, Gago F, Grandas A, González C. Gómez-Pinto I, et al. Among authors: gago f. Chembiochem. 2003 Jan 3;4(1):40-9. doi: 10.1002/cbic.200390012. Chembiochem. 2003. PMID: 12512075

176

Synthesis of 3' '-substituted TSAO derivatives with anti-HIV-1 and anti-HIV-2 activity through an efficient palladium-catalyzed cross-coupling approach.

Lobatón E, Rodríguez-Barrios F, Gago F, Pérez-Pérez MJ, De Clercq E, Balzarini J, Camarasa MJ, Velázquez S. Lobatón E, et al. Among authors: gago f. J Med Chem. 2002 Aug 29;45(18):3934-45. doi: 10.1021/jm020820h. J Med Chem. 2002. PMID: 12190315

177

Diastereoselective reactions in glycine templates containing an ent-ardeemin fragment.

Martín-Santamaría S, Corzo-Suárez R, Avendaño C, Espada M, Gago F, García-Granda S, Rzepa HS. Martín-Santamaría S, et al. Among authors: gago f. J Org Chem. 2002 Apr 5;67(7):2013-8. doi: 10.1021/jo015713u. J Org Chem. 2002. PMID: 11925204

178

A 3.(ET743)-DNA complex that both resembles an RNA-DNA hybrid and mimicks zinc finger-induced DNA structural distortions.

Marco E, García-Nieto R, Mendieta J, Manzanares I, Cuevas C, Gago F. Marco E, et al. Among authors: gago f. J Med Chem. 2002 Feb 14;45(4):871-80. doi: 10.1021/jm010370d. J Med Chem. 2002. PMID: 11831898

179

Comparative binding energy (COMBINE) analysis of human neutrophil elastase inhibition by pyridone-containing trifluoromethylketones.

Cuevas C, Pastor M, Pérez C, Gago F. Cuevas C, et al. Among authors: gago f. Comb Chem High Throughput Screen. 2001 Dec;4(8):627-42. doi: 10.2174/1386207013330742. Comb Chem High Throughput Screen. 2001. PMID: 11812259

180

Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand-binding core in the presence of glutamate and kainate.

Mendieta J, Ramírez G, Gago F. Mendieta J, et al. Among authors: gago f. Proteins. 2001 Sep 1;44(4):460-9. doi: 10.1002/prot.1111. Proteins. 2001. PMID: 11484223

181

Comparative binding energy analysis of the substrate specificity of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10.

Kmunícek J, Luengo S, Gago F, Ortiz AR, Wade RC, Damborský J. Kmunícek J, et al. Among authors: gago f. Biochemistry. 2001 Jul 31;40(30):8905-17. doi: 10.1021/bi010464p. Biochemistry. 2001. PMID: 11467952

182

Exploring the role of the 5'-position of TSAO-T. Synthesis and anti-HIV evaluation of novel TSAO-T derivatives.

Chamorro C, Pérez-Pérez MJ, Rodríguez-Barrios F, Gago F, De Clercq E, Balzarini J, San-Félix A, Camarasa MJ. Chamorro C, et al. Among authors: gago f. Antiviral Res. 2001 Jun;50(3):207-22. doi: 10.1016/s0166-3542(01)00145-0. Antiviral Res. 2001. PMID: 11397508

183

Identification of a putative binding site for [2',5'-bis-O-(tert-butyldimethylsilyl)-beta-D-ribofuranosyl]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)thymine (TSAO) derivatives at the p51-p66 interface of HIV-1 reverse transcriptase.

Rodríguez-Barrios F, Pérez C, Lobatón E, Velázquez S, Chamorro C, San-Félix A, Pérez-Pérez MJ, Camarasa MJ, Pelemans H, Balzarini J, Gago F. Rodríguez-Barrios F, et al. Among authors: gago f. J Med Chem. 2001 Jun 7;44(12):1853-65. doi: 10.1021/jm001095i. J Med Chem. 2001. PMID: 11384232

184

Increased DNA binding specificity for antitumor ecteinascidin 743 through protein-DNA interactions?

García-Nieto R, Manzanares I, Cuevas C, Gago F. García-Nieto R, et al. Among authors: gago f. J Med Chem. 2000 Nov 16;43(23):4367-9. doi: 10.1021/jm000322d. J Med Chem. 2000. PMID: 11087561 No abstract available.

185

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands.

Lozano JJ, Pastor M, Cruciani G, Gaedt K, Centeno NB, Gago F, Sanz F. Lozano JJ, et al. Among authors: gago f. J Comput Aided Mol Des. 2000 May;14(4):341-53. doi: 10.1023/a:1008164621650. J Comput Aided Mol Des. 2000. PMID: 10815771

186

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2).

García-Nieto R, Pérez C, Gago F. García-Nieto R, et al. Among authors: gago f. J Comput Aided Mol Des. 2000 Feb;14(2):147-60. doi: 10.1023/a:1008110924479. J Comput Aided Mol Des. 2000. PMID: 10721503

187

Recognition elements that determine affinity and sequence-specific binding to DNA of 2QN, a biosynthetic bis-quinoline analogue of echinomycin.

Bailly C, Echepare S, Gago F, Waring MJ. Bailly C, et al. Among authors: gago f. Anticancer Drug Des. 1999 Jun;14(3):291-303. Anticancer Drug Des. 1999. PMID: 10500504

188

Regulation of cyclooxygenase activity by metamizol.

Campos C, de Gregorio R, García-Nieto R, Gago F, Ortiz P, Alemany S. Campos C, et al. Among authors: gago f. Eur J Pharmacol. 1999 Aug 13;378(3):339-47. doi: 10.1016/s0014-2999(99)00477-x. Eur J Pharmacol. 1999. PMID: 10493111 Free article.

189

Molecular model of the interaction between nimesulide and human cyclooxygenase-2.

García-Nieto R, Pérez C, Checa A, Gago F. García-Nieto R, et al. Among authors: gago f. Rheumatology (Oxford). 1999 May;38 Suppl 1:14-8. doi: 10.1093/rheumatology/38.suppl_1.14. Rheumatology (Oxford). 1999. PMID: 10369401 Review.

190

Solution structure determination by two-dimensional 1H NMR of omega-conotoxin MVIID, a calcium channel blocker peptide.

Civera C, Vázquez A, Sevilla JM, Bruix M, Gago F, García AG, Sevilla P. Civera C, et al. Among authors: gago f. Biochem Biophys Res Commun. 1999 Jan 8;254(1):32-5. doi: 10.1006/bbrc.1998.9878. Biochem Biophys Res Commun. 1999. PMID: 9920728

191

Novel 3'-spiro nucleoside analogues of TSAO-T. Part II. A comparative study based on NMR conformational analysis in solution and theoretical calculations.

Alvarez R, Jimeno ML, Gago F, Balzarini J, Pérez-Pérez MJ, Camarasa MJ. Alvarez R, et al. Among authors: gago f. Antivir Chem Chemother. 1998 Jul;9(4):333-40. Antivir Chem Chemother. 1998. PMID: 9875412

192

Regiospecific synthesis and anti-human immunodeficiency virus activity of novel 5-substituted N-alkylcarbamoyl and N,N-dialkylcarbamoyl 1,2,3-triazole-TSAO analogues.

Velázquez S, Alvarez R, Pérez C, Gago F, De Clercq E, Balzarini J, Camarasa MJ. Velázquez S, et al. Among authors: gago f. Antivir Chem Chemother. 1998 Nov;9(6):481-9. doi: 10.1177/095632029800900604. Antivir Chem Chemother. 1998. PMID: 9865386

193

Abasic analogues of TSAO-T as the first sugar derivatives that specifically inhibit HIV-1 reverse transcriptase.

Velázquez S, Chamorro C, Pérez-Pérez MJ, Alvarez R, Jimeno ML, Martín-Domenech A, Pérez C, Gago F, De Clercq E, Balzarini J, San-Félix A, Camarasa MJ. Velázquez S, et al. Among authors: gago f. J Med Chem. 1998 Nov 5;41(23):4636-47. doi: 10.1021/jm980370m. J Med Chem. 1998. PMID: 9804703 Free article.

194

Simulation of alternative binding modes in a structure-based QSAR study of HIV-1 protease inhibitors.

Pastor M, Pérez C, Gago F. Pastor M, et al. Among authors: gago f. J Mol Graph Model. 1997 Dec;15(6):364-71, 389. doi: 10.1016/s1093-3263(98)00007-2. J Mol Graph Model. 1997. PMID: 9704299

195

Stacking interactions and intercalative DNA binding.

Gago F. Gago F. Methods. 1998 Mar;14(3):277-92. doi: 10.1006/meth.1998.0584. Methods. 1998. PMID: 9571084 Review.

196

Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.

Pérez C, Pastor M, Ortiz AR, Gago F. Pérez C, et al. Among authors: gago f. J Med Chem. 1998 Mar 12;41(6):836-52. doi: 10.1021/jm970535b. J Med Chem. 1998. PMID: 9526559

197

Assessment of solvation effects on calculated binding affinity differences: trypsin inhibition by flavonoids as a model system for congeneric series.

Checa A, Ortiz AR, de Pascual-Teresa B, Gago F. Checa A, et al. Among authors: gago f. J Med Chem. 1997 Dec 5;40(25):4136-45. doi: 10.1021/jm970245v. J Med Chem. 1997. PMID: 9406602

198

Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors.

Ortiz AR, Pastor M, Palomer A, Cruciani G, Gago F, Wade RC. Ortiz AR, et al. Among authors: gago f. J Med Chem. 1997 Mar 28;40(7):1136-48. doi: 10.1021/jm9601617. J Med Chem. 1997. PMID: 9089335

199

Structure-affinity relationships for the binding of actinomycin D to DNA.

Gallego J, Ortiz AR, de Pascual-Teresa B, Gago F. Gallego J, et al. Among authors: gago f. J Comput Aided Mol Des. 1997 Mar;11(2):114-28. doi: 10.1023/a:1008018106064. J Comput Aided Mol Des. 1997. PMID: 9089429

200

Molecular dynamics simulations of the bis-intercalated complexes of ditercalinium and Flexi-Di with the hexanucleotide d(GCGCGC)2: theoretical analysis of the interaction and rationale for the sequence binding specificity.

de Pascual-Teresa B, Gallego J, Ortiz AR, Gago F. de Pascual-Teresa B, et al. Among authors: gago f. J Med Chem. 1996 Nov 22;39(24):4810-24. doi: 10.1021/jm9604179. J Med Chem. 1996. PMID: 8941395

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