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Page 1
Showing results for e ehomo
Your search for E Ezomo retrieved no results
3,9-Disubstituted Bis[1]benzothieno[3,2-b;2',3'-e][1,4]thiazines with Low Oxidation Potentials and Enhanced Emission.
Berens HRV, Mohammad K, Reiss GJ, Müller TJJ. Berens HRV, et al. J Org Chem. 2021 Jun 18;86(12):8000-8014. doi: 10.1021/acs.joc.1c00397. Epub 2021 Jun 8. J Org Chem. 2021. PMID: 34101441
Dibrominated bis[1]benzothieno[3,2-b;2',3'-e][1,4]thiazines (BBTT) are efficiently synthesized and applied in Suzuki and Buchwald-Hartwig cross-coupling reactions to give access to 3,9-disubstituted BBTT derivatives with extended pi-conjugation and enhanced electronic prop …
Dibrominated bis[1]benzothieno[3,2-b;2',3'-e][1,4]thiazines (BBTT) are efficiently synthesized and applied in Suzuki and Buchwald-Har …
[Total Syntheses of Multi-substituted Carbazole Alkaloids and Phenolic Related Compounds, and Evaluation of Their Antioxidant Activities].
Hieda Y. Hieda Y. Yakugaku Zasshi. 2017;137(10):1255-1263. doi: 10.1248/yakushi.17-00142. Yakugaku Zasshi. 2017. PMID: 28966267 Free article. Review. Japanese.
After this, bond dissociation energies (BDE) and highest occupied molecule orbital energy levels (E(HOMO)) of a series of phenolic carbazoles, including phenolic carbazole alkaloids, were also calculated and then examined for correlation with their antioxidant activities. …
After this, bond dissociation energies (BDE) and highest occupied molecule orbital energy levels (E(HOMO)) of a series of phenolic ca …
Clinical application of qualitative assessment for breast masses in shear-wave elastography.
Gweon HM, Youk JH, Son EJ, Kim JA. Gweon HM, et al. Eur J Radiol. 2013 Nov;82(11):e680-5. doi: 10.1016/j.ejrad.2013.08.004. Epub 2013 Aug 14. Eur J Radiol. 2013. PMID: 23988689
Qualitative analysis in SWE was performed using two different classifications: E values (Ecol; 6-point color score, Ehomo; homogeneity score and Esha; shape score) and a four-color pattern classification. ...Better-performing qualitative features were Ecol and four- …
Qualitative analysis in SWE was performed using two different classifications: E values (Ecol; 6-point color score, Ehomo; hom …
Azolylpyrimidinediols as Novel Structural Scaffolds of DNA-Groove Binders against Intractable Acinetobacter baumannii.
Tan YM, Wang Y, Li S, Zhang SL, Zhou CH. Tan YM, et al. J Med Chem. 2023 Apr 13;66(7):4910-4931. doi: 10.1021/acs.jmedchem.2c02042. Epub 2023 Mar 23. J Med Chem. 2023. PMID: 36951717
Mechanistic explorations revealed that compound 7a without membrane-targeting ability could decrease metabolic activity, interact with DNA through groove binding action to block DNA replication rather than intercalate into and cleave DNA, and thus inhibit bacterial growth. Furthe …
Mechanistic explorations revealed that compound 7a without membrane-targeting ability could decrease metabolic activity, interact with DNA t …
QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors.
Cui GY, Zou JW, Chen J, Hu GX, Jiang YJ, Huang M. Cui GY, et al. J Mol Graph Model. 2022 Nov;116:108256. doi: 10.1016/j.jmgm.2022.108256. Epub 2022 Jun 22. J Mol Graph Model. 2022. PMID: 35764021
A five-parameter model, integrating frontier orbital energies (E(HOMO), E(LUMO)) and descriptors derived from electrostatic potentials on molecular surface, was firstly constructed by using multiple linear regression (MLR) method. ...
A five-parameter model, integrating frontier orbital energies (E(HOMO), E(LUMO)) and descriptors derived from electrostatic po …
Peroxymonosulfate Activation by Palladium(II) for Pollutants Degradation: A Study on Reaction Mechanism and Molecular Structural Characteristics.
Yang B, Ma Q, Hao J, Sun X. Yang B, et al. Int J Environ Res Public Health. 2022 Oct 11;19(20):13036. doi: 10.3390/ijerph192013036. Int J Environ Res Public Health. 2022. PMID: 36293612 Free PMC article.
Compared with certain transition metals (e.g., iron, cobalt, and manganese), noble metals are less frequently applied in peroxymonosulfate (PMS)-based advanced oxidation processes (AOPs). ...As a result, the reaction mechanism of Pd(II)/PMS followed a radical-driven oxidat …
Compared with certain transition metals (e.g., iron, cobalt, and manganese), noble metals are less frequently applied in peroxymonosu …
Prooxidant and antioxidant activity of vitamin E analogues and troglitazone.
Tafazoli S, Wright JS, O'Brien PJ. Tafazoli S, et al. Chem Res Toxicol. 2005 Oct;18(10):1567-74. doi: 10.1021/tx0500575. Chem Res Toxicol. 2005. PMID: 16533021
Except for troglitazone, the toxic prooxidant activity of vitamin E analogues was therefore inversely proportional to their antioxidant activity. ...We have also derived equations for three-parameter quantitative structure-activity relationships (QSARs), which described th …
Except for troglitazone, the toxic prooxidant activity of vitamin E analogues was therefore inversely proportional to their antioxida …
Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactide.
Wang X, Huang Y, Xie X, Liu Y, Huo Z, Lin M, Xin H, Tong R. Wang X, et al. Nat Commun. 2023 Jun 20;14(1):3647. doi: 10.1038/s41467-023-39405-5. Nat Commun. 2023. PMID: 37339991 Free PMC article.
In addition, feature attribution analysis uncovers mechanistically meaningful ligand descriptors, such as percent buried volume (%V(bur)) and the highest occupied molecular orbital energy (E(HOMO)), that can access quantitative and predictive models for catalyst developmen …
In addition, feature attribution analysis uncovers mechanistically meaningful ligand descriptors, such as percent buried volume (%V(bur)) an …
Quinoxalines against Leishmania amazonensis: SAR study, proposition of a new derivative, QSAR prediction, synthesis, and biological evaluation.
Silva de Jesus Passaes AC, Arantes Dantas J, Landim Lopes F, Pereira Sangi D, Girão Albuquerque M, Vataru Nakamura C, Yoneda J. Silva de Jesus Passaes AC, et al. Sci Rep. 2023 Oct 24;13(1):18136. doi: 10.1038/s41598-023-45436-1. Sci Rep. 2023. PMID: 37875605 Free PMC article.
In addition, a quantitative structure-activity relationship (QSAR) model was obtained [pIC(50) = - 1.51 - 0.96 (E(HOMO)) + 0.02 (PSA); N = 17, R(2) = 0.980, R(2)(Adj) = 0.977, s = 0.103, and LOO-cv-R(2) (Q(2)) = 0.971]. ...
In addition, a quantitative structure-activity relationship (QSAR) model was obtained [pIC(50) = - 1.51 - 0.96 (E(HOMO)) + 0.02 (PSA) …
Benzothiazole Clubbed Imidazolone Derivatives: Synthesis, Molecular Docking, DFT Studies, and Antimicrobial Studies.
Desai N, Maheta A, Jethawa A, Ahmad I, Patel H, Dave B. Desai N, et al. Curr Comput Aided Drug Des. 2023;19(2):123-136. doi: 10.2174/1573409919666221121115556. Curr Comput Aided Drug Des. 2023. PMID: 36411562
Among them, compounds 4c showed the most potent biological activity against Gram-negative bacteria, E. coli with MIC values of 50 mug/mL, and compound 4c active against A. clavatus with MIC values of 100 mug/mL. ...Among them, compounds 4b (MIC=50 mug/mL C. albicans), 4c ( …
Among them, compounds 4c showed the most potent biological activity against Gram-negative bacteria, E. coli with MIC values of 50 mug …
240 results