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  > 期刊论文
题名: Studies of Phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 Antagonists Using 3D-QSAR Method
作者: Liu, Jing1;  Li, Yan1;  Zhang, Shuwei1;  Ai, Chunzhi2;  Yan, Yulian1
关键词: 3D-QSAR ;  mGluR5 ;  Antagonist ;  CoMFA ;  CoMSIA
刊名: ASIAN JOURNAL OF CHEMISTRY
发表日期: 2012
卷: 24, 期:1, 页:238-248
收录类别: SCI
文章类型: Article
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: In recent years, interest has been paid in development of compounds with high biological activity for metabotropic glutamate receptors (mGluRs), an interesting therapeutic target in the treatment of cocaine seeking behaviour. In the present work, based on a data set of 84 I collected phenylethynyl-pyrrolo[1,2-a]pyrazine mGluR5 antagonists with diverse kinds of structures, a variety of in silico modeling I approaches including comparative molecular field analysis (CoMFA), comparative similarity indices analysis (CoMSIA) were carried out to reveal the requisite 3D structural features for activity. Present results show that both the optimal ligand-based CoMFA (Q(2) = 0.53, R-ncv(2) = 0.92, R-pre(2) = 0.80, SEE = 0.26, SEP = 0.44) and CoMSIA (Q(2) = 0.51, R-ncv(2) = 0.85, R-pre(2) = 0.80, SEE = 0.36, SEP = 0.42) models are reliable with proper predictive capacity. In addition, the analysis about the CoMFA and CoMSIA contour maps shows that: (1) Electropositive groups in Ar substituent are beneficial to enhance the activity; (2) R substituent with HB acceptor also leads to high activity; (3) Bulky R and Ar substituents are not favoured in mGluR5; (4) R substituent with hydrophilic group can improve the biological activity. All these results might provide information for better understanding of the mechanism of antagonism and thus be helpful in design of new potent mGluR5 antagonists.
关键词[WOS]: GLUTAMATE RECEPTORS ;  COMSIA MODELS ;  MOLECULAR DOCKING ;  COMFA ;  INHIBITORS ;  POTENT ;  PHARMACOLOGY ;  DERIVATIVES ;  LIGANDS ;  DESIGN
语种: 英语
WOS记录号: WOS:000300463900052
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142939
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Dalian Univ Technol, Sch Chem Engn, Dalian 116012, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Grad Sch, Lab Pharmaceut Resource Discovery, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Liu, Jing,Li, Yan,Zhang, Shuwei,et al. Studies of Phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 Antagonists Using 3D-QSAR Method[J]. ASIAN JOURNAL OF CHEMISTRY,2012,24(1):238-248.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liu, Jing]'s Articles
 [Li, Yan]'s Articles
 [Zhang, Shuwei]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liu, Jing]‘s Articles
 [Li, Yan]‘s Articles
 [Zhang, Shuwei]‘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