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Discovery of a Novel 5-HT2A Inhibitor by Pharmacophore-based Virtual Screening 期刊论文

编号：

aab5c6bb-5e7e-47eb-9751-664023498208
作者：

Xiong Zijun^[2,3];Du Peng^[2,3];Li Bian^[2,3];Xu Lili^[2,3];Zhen Xuechu^[1,4];Fu Wei(付伟)^[2,3]
语种：

English
期刊：

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES ISSN：1005-9040 2011 年 27 卷 4 期 (655 - 660) ; JUL
收录：
关键词：

Pharmacophore model Serotonin 2A receptor Database search Virtual screening Molecular docking
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.
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,&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.

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