中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 会议论文
学科主题: 物理化学
题名: Effect of Chiral Isomers Quinidine and Quinine Analogues on CYP2D6 Inhibition - A QSAR Investigation
作者: Ai CZ(艾纯芝) ;  Zou HF(邹汉法) ;  Yang L(杨凌)
会议名称: 2nd ASIAN PACIFIC REGIONAL ISSX MEETING
会议日期: 2008-5-11
出版日期: 2008-05-11
会议地点: 中国
通讯作者: 杨凌
部门归属: 十八室
主办者: DRUG METABOLISM REVIEWS
摘要: Quinidine and quinine are the chiral isomers and CYP2D6 inhibitors. The stereochemistry difference results in the different inhibitory activity with quinidine being 2 orders of magnitude more potent than quinine. In this study, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodologies were employed to investigate structure-activity relationship (3D-QSAR) among a set of quinidine and quinine analogues. The 3D-QSAR models using CoMFA analysis exhibited a q2 of 0.674, a r2 of 0.991, and a r2pred of 0.880, whereas CoMSIA analysis showed a q2 of 0.724, a r2 of 0.970 and a r2pred of 0.841. The derived contours clearly demonstrated the different structural requirement for a chiral isomer to bind CYP2D6. The docking method was further adopted to illustrate the distinguished binding mode of quinidine and quinine using FlexX package. The best ranking poses a suggestion that quindine binds with CYP2D6 tighter, therefore resulting in a higher CYP2D6 inhibition
语种: 中文
Citation statistics: 
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113478
Appears in Collections:中国科学院大连化学物理研究所_会议论文

Files in This Item:

There are no files associated with this item.


Recommended Citation:
Ai CZ,Zou HF,Yang L. Effect of Chiral Isomers Quinidine and Quinine Analogues on CYP2D6 Inhibition - A QSAR Investigation[C]. 见:2nd ASIAN PACIFIC REGIONAL ISSX MEETING. 中国. 2008-5-11.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [艾纯芝]'s Articles
 [邹汉法]'s Articles
 [杨凌]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [艾纯芝]‘s Articles
 [邹汉法]‘s Articles
 [杨凌]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace