Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 Methods

被引：33

作者：

Goncalves, Arlan da Silva ^{[1
]}

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

Figueroa-Villar, Jose D. ^{[2
]}

Pascutti, Pedro G. ^{[1
]}

机构：

[1] Univ Fed Rio de Janeiro, Inst Biofis Carlos Chagas Filho, BR-21941902 Rio De Janeiro, Brazil

[2] Inst Mil Engn, Secao Engn Quim, Div Ensino & Pesquisa, BR-22290270 Rio De Janeiro, Brazil

来源：

JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY | 2010年 / 21卷 / 01期

关键词：

acetylcholinesterase; conformational analysis; oximes; neurotoxic agents; BROMIDE DIOXIME TMB-4; MOLECULAR-DYNAMICS; ACETYLCHOLINESTERASE; REACTIVATION; TABUN; PRALIDOXIME; COMPLEX; OXIMES;

D O I：

10.1590/S0103-50532010000100025

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational analysis of three oximes employed in chemical defense. The results suggested low energy conformations for those compounds that could be useful in further parameterizations for molecular modeling studies.

引用

页码：179 / U82

页数：7

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