文献类型：期刊文献

英文题名：Enantioseparation of Four Organophosphonate Derivatives on N-(3,5-Dinitrobenzoyl)- l-leucine-n-Propylamide Stationary Phase by Molecular Modeling

作者：Liu, Bing[1];Zhou, Yong[1];Yang, Guo-Sheng[2];Aboul-Enein, Hassan Y.[3]

第一作者：刘冰

通讯作者：Aboul-Enein, HY[1]

机构：[1]Xinxiang Univ, Dept Chem, Xinxiang, Peoples R China;[2]Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China;[3]Natl Res Ctr, Pharmaceut & Med Chem Dept, Pharmaceut & Drug Ind Res Div, Cairo 12311, Egypt

第一机构：新乡学院化学化工学院

通讯机构：[1]corresponding author), Natl Res Ctr, Pharmaceut & Med Chem Dept, Pharmaceut & Drug Ind Res Div, Cairo 12311, Egypt.

年份：2013

卷号：25

期号：2

起止页码：101-106

外文期刊名：CHIRALITY

收录：;Scopus(收录号：2-s2.0-84872866733);WOS:【SCI-EXPANDED(收录号:WOS:000314018000004)】；

基金：Contract grant sponsor: This research was supported in part by a grant from Xinxiang University, China.

语种：英文

外文关键词：organophosphonate derivatives enantiomers; chiral separation; N-(3; 5-dinitrobenzoyl)-S-leucine chiral stationary phase; molecular model; molecular dynamics simulation

摘要：Four groups of organophosphonate derivatives enantiomers were separated on N-(3,5-dinitrobenzoyl)-S-leucine chiral stationary phase. The three-dimensional structures of the complexes between the single enantiotopic chiral compounds and chiral stationary phase have been studied using molecular model and molecular dynamics simulation. Detailed results regarding the conformation, auto-docking, and thermodynamic estimation are presented. The elution order of the enantiomer could be determined from the energy. The predicted chiral discrimination was obtained by computational results. Chirality 25:101106, 2013. (c) 2012 Wiley Periodicals, Inc.