Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis

被引：5

作者：

Giacoppo, Juliana O. S. ^{[1
]}

Mancini, Daiana T. ^{[1
]}

Guimaraes, Ana P. ^{[2
]}

Goncalves, Arlan S. ^{[3
]}

da Cunha, Elaine F. F. ^{[1
]}

Franca, Tanos C. C. ^{[2
]}

Ramalho, Teodorico C. ^{[1
]}

机构：

[1] Fed Univ Lavras UFLA, Dept Chem, Lab Computat Chem, BR-37200000 Lavras, MG, Brazil

[2] Mil Inst Engn, Lab Mol Modeling Appl Chem & Biol Def, BR-22290270 Rio De Janeiro, RJ, Brazil

[3] Fed Inst Educ Sci & Technol Espirito Santo IFES, BR-29106010 Vila Velha, ES, Brazil

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2015年 / 91卷

关键词：

Bacillus anthracis; Inhibitors; Docking; Molecular dynamics; Biological warfare; CRYSTAL-STRUCTURE; HIGHLY EFFICIENT; PROGRAM; GERMINATION; DOCKING; TARGET; ENERGY;

D O I：

10.1016/j.ejmech.2014.06.025

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In the present work, we applied docking and molecular dynamics techniques to study 11 compounds inside the enzymes dihydrofolate reductase (DHFR) from the biological warfare agent Bacillus anthracis (BaDHFR) and Homo sapiens sapiens (HssDHFR). Six of these compounds were selected for a study with the mutant BaF96IDHFR. Our results corroborated with experimental data and allowed the proposition of a new molecule with potential activity and better selectivity for BaDHFR. (C) 2014 Elsevier Masson SAS. All rights reserved.

引用

页码：63 / 71

页数：9

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