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Combinatorial QSAR modeling of P-glycoprotein substrates.
de Cerqueira Lima P, Golbraikh A, Oloff S, Xiao Y, Tropsha A. de Cerqueira Lima P, et al. J Chem Inf Model. 2006 May-Jun;46(3):1245-54. doi: 10.1021/ci0504317. J Chem Inf Model. 2006. PMID: 16711744
.; Wolschann, P.; Buchbauer, G.; Tropsha, A. Combinatorial QSAR of Ambergris Fragrance Compounds. J. Chem. Inf. Comput. Sci. 2004, 44, 582-95). Herein, we have applied this approach to a data set of 195 diverse substrates and nonsubstrates of P-glycoprotein ( …
.; Wolschann, P.; Buchbauer, G.; Tropsha, A. Combinatorial QSAR of Ambergris Fragrance Compounds. J. Chem. Inf. Comput. Sci. 2 …
Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins.
Kicuntod J, Sangpheak K, Mueller M, Wolschann P, Viernstein H, Yanaka S, Kato K, Chavasiri W, Pongsawasdi P, Kungwan N, Rungrotmongkol T. Kicuntod J, et al. Sci Pharm. 2018 Jan 30;86(1):5. doi: 10.3390/scipharm86010005. Sci Pharm. 2018. PMID: 29385698 Free PMC article.
., its phenyl- (P-PNS) and chromone- (C-PNS) rings preferably inserted into the cavity of βCD derivatives whilst only one orientation of PNS, where the C-PNS ring is inside the cavity, was detected in the case of the parental βCD. ...
., its phenyl- (P-PNS) and chromone- (C-PNS) rings preferably inserted into the cavity of βCD derivatives whilst only one orientation …
How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
Rungnim C, Chanajaree R, Rungrotmongkol T, Hannongbua S, Kungwan N, Wolschann P, Karpfen A, Parasuk V. Rungnim C, et al. J Mol Model. 2016 Apr;22(4):85. doi: 10.1007/s00894-016-2937-9. Epub 2016 Mar 18. J Mol Model. 2016. PMID: 26994019
Conformation study of ɛ-cyclodextrin: Replica exchange molecular dynamics simulations.
Khuntawee W, Rungrotmongkol T, Wolschann P, Pongsawasdi P, Kungwan N, Okumura H, Hannongbua S. Khuntawee W, et al. Carbohydr Polym. 2016 May 5;141:99-105. doi: 10.1016/j.carbpol.2015.10.018. Epub 2015 Oct 13. Carbohydr Polym. 2016. PMID: 26877001
Effect of Cyclodextrin Types and Co-Solvent on Solubility of a Poorly Water Soluble Drug.
Charumanee S, Okonogi S, Sirithunyalug J, Wolschann P, Viernstein H. Charumanee S, et al. Sci Pharm. 2016 Oct 18;84(4):694-704. doi: 10.3390/scipharm84040694. Sci Pharm. 2016. PMID: 27763573 Free PMC article.
The phase solubility measurements of the drug in aqueous solutions of CDs, β-CD and γ-CD exhibited diagrams of A(L)-type, whereas 2,6-dimethyl-β-CD revealed A(P)-type. ...
The phase solubility measurements of the drug in aqueous solutions of CDs, β-CD and γ-CD exhibited diagrams of A(L)-type, whereas 2,6-dimeth …
Inclusion complexation of pinostrobin with various cyclodextrin derivatives.
Kicuntod J, Khuntawee W, Wolschann P, Pongsawasdi P, Chavasiri W, Kungwan N, Rungrotmongkol T. Kicuntod J, et al. J Mol Graph Model. 2016 Jan;63:91-8. doi: 10.1016/j.jmgm.2015.11.005. Epub 2015 Nov 12. J Mol Graph Model. 2016. PMID: 26709752
PNS was able to form complexes with βCD and all four of its derivatives by either the chromone (C-PNS) or phenyl (P-PNS) ring dipping toward the cavity. ...
PNS was able to form complexes with βCD and all four of its derivatives by either the chromone (C-PNS) or phenyl (P-PNS) ring dipping …
Structural model of the Ca V 1.2 pore.
Stary A, Shafrir Y, Hering S, Wolschann P, Guy HR. Stary A, et al. Channels (Austin). 2008 May-Jun;2(3):210-5. doi: 10.4161/chan.2.3.6158. Epub 2008 May 18. Channels (Austin). 2008. PMID: 18836302
The models highlight major differences between voltage-gated potassium and calcium channels in the P segments, as well as the inner pore helices. ...
The models highlight major differences between voltage-gated potassium and calcium channels in the P segments, as well as the inner p …
Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes.
Nutho B, Khuntawee W, Rungnim C, Pongsawasdi P, Wolschann P, Karpfen A, Kungwan N, Rungrotmongkol T. Nutho B, et al. Beilstein J Org Chem. 2014 Nov 27;10:2789-99. doi: 10.3762/bjoc.10.296. eCollection 2014. Beilstein J Org Chem. 2014. PMID: 25550745 Free PMC article.
In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p) clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system....
In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p) clearly showed that both solvation effect and BSSE correction …
Density functional calculations on meloxicam-beta-cyclodextrin inclusion complexes.
Snor W, Liedl E, Weiss-Greiler P, Viernstein H, Wolschann P. Snor W, et al. Int J Pharm. 2009 Nov 3;381(2):146-52. doi: 10.1016/j.ijpharm.2009.05.012. Epub 2009 May 14. Int J Pharm. 2009. PMID: 19446616
The geometries of the cyclodextrin (CD) inclusion complexes with various tautomeric forms of meloxicam in gas phase were determined by DFT calculation (B3LYP/6-31G (d,p)). ...
The geometries of the cyclodextrin (CD) inclusion complexes with various tautomeric forms of meloxicam in gas phase were determined by DFT c …
Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.
Alaghaz AN, Ammar RA, Koehler G, Wolschann KP, El-Gogary TM. Alaghaz AN, et al. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jul 15;128:724-9. doi: 10.1016/j.saa.2014.02.061. Epub 2014 Feb 27. Spectrochim Acta A Mol Biomol Spectrosc. 2014. PMID: 24699291
The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA)....
The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spe …
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