Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening
文献类型：期刊论文
| 作者 | Xiong Zi-jun2,3; Du Peng2,3; Li Bian2,3; Xu Li-li2,3; Zhen Xue-chu1,4; Fu Wei2,3 |
| 刊名 | CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
 |
| 出版日期 | 2011-07 |
| 卷号 | 27期号:4页码:655-660 |
| 关键词 | Pharmacophore model Serotonin 2A receptor Database search Virtual screening Molecular docking |
| ISSN号 | 1005-9040 |
| 文献子类 | Article |
| 英文摘要 | The serotonin 2A(5-HT2A) receptor has been implicated in several neurological conditions and potent 5-HT2A antagonists have therapeutic effects in the treatment of schizo phrenia and depression. In this study, a potent novel 5-HT2A inhibitor 05245768 with a K-i value of (593.89 +/- 34.10) nmol/L was discovered by integrating a set of computational approaches and experiments(protein structure prediction, pharmacophore-based virtual screening, automated molecular docking and pharmacological bioassay). The 5-HT2A receptor showed a negatively charged binding pocket. The binding mode of compound 05245768 with 5-HT2A was obtained by GOLD docking procedure, which revealed the conserved interaction between protonated nitrogen in compound 05245768 and carboxylatc group of D3.32 at the active site of 5-HT2A. |
| WOS关键词 | PROTEIN-COUPLED RECEPTORS ; ANTIPSYCHOTIC-DRUGS ; MECHANISMS ; MODEL ; SCHIZOPHRENIA ; CONSTRUCTION ; RESOLUTION ; BINDING |
| 资助项目 | National High Technology Research and Development Program of China[2009AA02Z308] ; Major State Basic Research Development Program of China[2010CB912601] ; National Natural Science Foundation of China[20702009] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| CSCD记录号 | CSCD:4309233 |
| WOS记录号 | WOS:000294379100028 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278480]  |
| 专题 | 药理学第二研究室 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Zhen Xue-chu |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 2.Fudan Univ, Dept Med Chem, Sch Pharm, Key Lab Smart Drug Delivery,Minist Educ, Shanghai 201203, Peoples R China; 3.Fudan Univ, Dept Med Chem, Sch Pharm, PLA, Shanghai 201203, Peoples R China; 4.Soochow Univ, Coll Pharm, Dept Pharmacol, Suzhou 215123, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xiong Zi-jun,Du Peng,Li Bian,et al. Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2011,27(4):655-660. |
| APA | Xiong Zi-jun,Du Peng,Li Bian,Xu Li-li,Zhen Xue-chu,&Fu Wei.(2011).Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,27(4),655-660. |
| MLA | Xiong Zi-jun,et al."Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 27.4(2011):655-660. |
入库方式： OAI收割
来源：上海药物研究所
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