Applications of Docking and Molecular Dynamic Studies on the Search for New Drugs Against the Biological Warfare Agents Bacillus anthracis and Yersinia pestis

被引：15
|
作者：
Costa Franca, Tanos Celmar [1 ]
Guimaraes, Ana Paula [1 ]
Cortopassi, Wilian Augusto [1 ,2 ]
Oliveira, Aline Alves [1 ]
Ramalho, Teodorico Castro [3 ]
机构：
[1] Mil Inst Engn, Lab Mol Modeling Appl Chem & Biol Def LMCBD, BR-22290270 Rio De Janeiro, RJ, Brazil
[2] Pontificia Univ Catolica Rio de Janeiro, Dept Chem, Rio De Janeiro, Brazil
[3] Univ Fed Lavras, Dept Chem, BR-37200000 Lavras, MG, Brazil
来源：
CURRENT COMPUTER-AIDED DRUG DESIGN | 2013年 / 9卷 / 04期
关键词：
Biological warfare agents; docking studies; molecular dynamic simulations; GENETIC ALGORITHM; V3; LOOP; PROTEIN; INHIBITORS; BINDING; DESIGN; SIMULATION; SUBSTRATE; DNA; MECHANISM;
D O I：
10.2174/15734099113099990033
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
The fear of biological warfare agents (BWA) use by terrorists is the major concern of the security agencies and health authorities worldwide today. The non-existence of vaccines or drugs against most BWA and the possibility of genetic modified strains has turned the search for new drugs to a state of urgency. Fast in silico techniques are, therefore, perfect tools for this task once they can quickly provide structures of several new lead compounds for further experimental work. Here we try to present a mini-review on docking and molecular dynamics simulations studies applied to the drug design against the BWA Bacillus anthracis and Yersinia pestis.
引用
收藏
页码：507 / 517
页数：11
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