离子型GABA受体新型拮抗剂的虚拟筛选  

Virtual Screening of Novel Antagonists of Ionotropic GABA Receptor

作　　者：赵锦[1] 王雯洁 王晨晨 巨修练[3] ZHAO Jin;WANG Wenjie;WANG Chenchen;JU Xiulian(Hubei Light Industry Technology Institute,Wuhan 430070,China;Pfizer(Wuhan) Research and Development Co.,Ltd.,Wuhan 430000,China;School of Chemical Engineering and Pharmacy,Wuhan Institute of Technology,Wuhan 430205,China)

机构地区：[1]湖北轻工职业技术学院,湖北武汉430070 [2]辉瑞(武汉)研究开发有限责任公司,湖北武汉430000 [3]武汉工程大学化工与制药学院,湖北武汉430205

出　　处：《化学与生物工程》2021年第12期19-24,53,共7页Chemistry & Bioengineering

基　　金：湖北省教育厅科学技术研究项目(B2018478);国家自然科学基金项目(21807082)。

摘　　要：离子型GABA受体是杀虫剂的重要靶标之一。以人GABA受体为模板同源模建了黑腹果蝇GABA受体的三维结构,通过药效团模型和分子对接方法对小分子数据库进行了虚拟筛选,结合对接模式发现了6个GABA受体拮抗剂苗头化合物,为靶向GABA受体新型杀虫剂的设计和开发提供了重要信息。The ionotropic GABA receptor is one of the most important targets of insecticides.In this study,we constructed the three-dimensional structure of Drosophila melanogaster GABA receptor by homology modeling using the human GABA receptor as a template.Moreover,we identified six potential hit compounds as novel GABA receptor antagonists by virtual screenings against the small molecule database based on the pharmacophore model and molecular docking.The results may provide important information for the design and development of novel GABA receptor-targeting insecticides.

关 键 词：GABA受体 拮抗剂 同源模建 分子对接 药效团 虚拟筛选 

分 类 号：TQ453[化学工程—农药化工]