Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation

被引：0
作者：
Rongwei Shi
Yin Wang
Xiaolei Zhu
Xiaohua Lu
机构：
[1] Nanjing University of Technology,State Key Laboratory of Materials
来源：
Journal of Molecular Modeling | 2012年 / 18卷
关键词：
Binding site; Curcumin analogues; CYP2C9; Docking; Molecular dynamics simulation;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Molecular docking and molecular dynamics (MD) simulations are used to investigate the interactions of curcumin analogues (CAs) with human cytochrome P450 2 C9 (CYP2C9 or 2 C9) and the conformations of their binding sites. In order to examine conformations of CAs/2 C9 and interaction characteristics of their binding sites, RMSDs, RMSFs, and B-factors are computed, and electrostatic and hydrophobic interactions between CAs and 2 C9 are analyzed and discussed. Results demonstrate that the most CAs studied lie 4 ∼ 15 Å above the heme of CYP2C9. The presence of CAs makes some residues in bound CYP2C9s become more flexible. In the binding sites of A0/2 C9 and C0/2 C9, the formation of H-bond networks (or CA-water-residue bridges) enhances the interactions between CAs and 2 C9. The stronger inhibitory effects of A0, B0, and C0 on 2 C9 can be ascribed to stronger electrostatic and hydrophobic interactions in the binding sites of CAs/2 C9.
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页码：2599 / 2611
页数：12
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