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4-(N-Alkyl- and -Acyl-amino)-1,2,4-triazole-3-thione Analogs as Metallo-β-Lactamase Inhibitors: Impact of 4-Linker on Potency and Spectrum of Inhibition.
Gavara L, Verdirosa F, Legru A, Mercuri PS, Nauton L, Sevaille L, Feller G, Berthomieu D, Sannio F, Marcoccia F, Tanfoni S, De Luca F, Gresh N, Galleni M, Docquier JD, Hernandez JF. Gavara L, et al. Among authors: gresh n. Biomolecules. 2020 Jul 23;10(8):1094. doi: 10.3390/biom10081094. Biomolecules. 2020. PMID: 32717907 Free PMC article.
Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-β-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry.
Kwapien K, Damergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N. Kwapien K, et al. Among authors: gresh n. J Phys Chem B. 2017 Jul 6;121(26):6295-6312. doi: 10.1021/acs.jpcb.7b01053. Epub 2017 Jun 22. J Phys Chem B. 2017. PMID: 28574718
4-Amino-1,2,4-triazole-3-thione-derived Schiff bases as metallo-β-lactamase inhibitors.
Gavara L, Sevaille L, De Luca F, Mercuri P, Bebrone C, Feller G, Legru A, Cerboni G, Tanfoni S, Baud D, Cutolo G, Bestgen B, Chelini G, Verdirosa F, Sannio F, Pozzi C, Benvenuti M, Kwapien K, Fischer M, Becker K, Frère JM, Mangani S, Gresh N, Berthomieu D, Galleni M, Docquier JD, Hernandez JF. Gavara L, et al. Among authors: gresh n. Eur J Med Chem. 2020 Dec 15;208:112720. doi: 10.1016/j.ejmech.2020.112720. Epub 2020 Aug 20. Eur J Med Chem. 2020. PMID: 32937203 Free article.
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.
Gresh N, Piquemal JP, Krauss M. Gresh N, et al. J Comput Chem. 2005 Aug;26(11):1113-30. doi: 10.1002/jcc.20244. J Comput Chem. 2005. PMID: 15934064
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As in our original formulation (Gresh, J Comput Chem 1995, 16, 856), the Zn(II) parameters for each energy contribution were calibrated …
Along with the reformulation of the first-order contributions, a limited recalibration of the second-order contributions was carried out. As …
106 results