Simulation docking of an anti-bacterial in β-cyclodextrin

被引：0
|
作者：
Karim, Dinar [1 ]
Khalil, Sahra [1 ]
Mekki, Kadri [1 ]
机构：
[1] Univ 08 Mai 1945 Guelma, Phys Chem Lab, Guelma 24000, Algeria
来源：
2013 5TH INTERNATIONAL CONFERENCE ON MODELING, SIMULATION AND APPLIED OPTIMIZATION (ICMSAO) | 2013年
关键词：
beta-cyclodextrin; N-sulfamoyloxazolidinones; interactions; NBO analysis; ONIOM calculations; PM3; optimisation; ALPHA-CYCLODEXTRIN; INCLUSION; SOLUBILITY; STABILITY; NMR;
D O I：
暂无
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
In this work we studied the inclusion complexation of 4 N-Sulfamoyloxazolidinone derivatives in beta-Cyclodextrin with 1:1 stoichiometry by molecular modeling, using semi-empirical PM3 method, quantum hybrid ONIOM/2 method and NBO analysis. The energy values found showed that the inclusion complex stability depend of substitution in the phenyl moiety of guest and the docking orientation. the quantum hybrid ONIOM/2 method was used to confirm the most favorable inclusion complex structure. We have demonstrate the type of interaction between host and guests.
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页数：4
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