Studies of Phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 Antagonists Using 3D-QSAR Method
文献类型：期刊论文
| 作者 | Liu, Jing1; Li, Yan1; Zhang, Shuwei1; Ai, Chunzhi2; Yan, Yulian1 |
| 刊名 | asian journal of chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 24期号:1页码:238-248 |
| 关键词 | 3D-QSAR mGluR5 Antagonist CoMFA CoMSIA |
| 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. |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | glutamate receptors ; comsia models ; molecular docking ; comfa ; inhibitors ; potent ; pharmacology ; derivatives ; ligands ; design |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000300463900052 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142939]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liu, Jing,Li, Yan,Zhang, Shuwei,Ai, Chunzhi,&Yan, Yulian.(2012).Studies of Phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 Antagonists Using 3D-QSAR Method.asian journal of chemistry,24(1),238-248. |
| MLA | Liu, Jing,et al."Studies of Phenylethynyl-pyrrolo[1,2-a]pyrazine as mGluR5 Antagonists Using 3D-QSAR Method".asian journal of chemistry 24.1(2012):238-248. |
入库方式： OAI收割
来源：大连化学物理研究所
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