中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4

文献类型:期刊论文

作者Yao, Yuan; Han, Wei-wei; Zhou, Yi-han; Li, Ze-Sheng; Li, Qiang; Li, Xiao-yan; Chen, Xiao-yan; Zhong, Da-fang
刊名POLYMER
出版日期2007-04-24
卷号48期号:9页码:2644-2648
关键词cytochrome P450s docking competitive inhibition
ISSN号0032-3861
DOI10.1016/j.polymer.2007.02.069
文献子类Article
英文摘要With the aid of the automated molecular docking, the inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4, respectively, were studied by InsightII/Affinity program and the docking complexes were analyzed by InsightII/Ludi program. The results indicate that PPD is a competitive inhibitor for CYP2C9 but a poor inhibitor for CYP3A4, Rh2 is a noncompetitive inhibitor for CYP3A4, but a poor inhibitor for CYP2C9. Hydrophobic PPD is stabilized in the center of the substrate-binding regions of CYP2C9 by hydrogen bond and has strong interactions with heme and the key residues in active site which play important role for binding the substrate. Theoretical K-i value was calculated to be 26.7 mu M by using Ludi score 457 of CYP2C9-PPD complex. As hydrophilic Rh2 is away from the substrate-binding regions of CYP3A4, it has very weak interactions with the key residues in the active site. But the docking of Rh2 makes the conformation of CYP3A4 to change, including the position of a key residue Ser119 that leads to a decrease in catalytic activity. Theoretical K-i value is 102.8 mu M by using Ludi score 398 of CYP3A4-Rh2 complex. The theoretical results are in well agreement with the experimental results. (c) 2007 Elsevier Ltd. All rights reserved.
WOS关键词HUMAN CYTOCHROME P4502C9 ; RECOGNITION ; RESOLUTION ; EXTRACT ; RATS
WOS研究方向Polymer Science
语种英语
WOS记录号WOS:000246329300025
出版者ELSEVIER SCI LTD
源URL[http://119.78.100.183/handle/2S10ELR8/273281]  
专题上海药物代谢研究中心
通讯作者Li, Qiang
作者单位1.Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Metab Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714
Yao, Yuan,Han, Wei-wei,Zhou, Yi-han,et al. The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4[J]. POLYMER,2007,48(9):2644-2648.
APA Yao, Yuan.,Han, Wei-wei.,Zhou, Yi-han.,Li, Ze-Sheng.,Li, Qiang.,...&Zhong, Da-fang.(2007).The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4.POLYMER,48(9),2644-2648.
MLA Yao, Yuan,et al."The inhibition effect of 20(S)-Protopanaxadiol (PPD) and Ginsenoside Rh2 for CYP2C9 and CYP3A4".POLYMER 48.9(2007):2644-2648.

入库方式: OAI收割

来源:上海药物研究所

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