治疗输卵管阻塞性不孕的中药多靶活性成分计算机虚拟筛选  

Virtual Screening of New Active Components for Tubal Infertility Based on Chinese Natural Product Database

作　　者：朱伟 罗颂平[2] 

机构地区：[1]广州中医药大学第二附属医院,广东广州510006 [2]广州中医药大学第一附属医院,广东广州510520

出　　处：《时珍国医国药》2012年第6期1531-1532,共2页Lishizhen Medicine and Materia Medica Research

基　　金：国家自然科学基金(No.81001658);广东省自然科学基金(No.9151063201000050);广东省高校重点实验室"中医女性生殖调节与安全性研究实验室"开放基金(No.ZF201110)

摘　　要：目的用分子对接方法从中国天然产物数据库中筛选治疗输卵管阻塞性不孕的中药活性成分。方法采用Accel-rys公司Discovery Studio分子模拟软件包(版本2.5.5),对蛋白质晶体结构数据库(Protein Data Bank,PDB)中8个输卵管阻塞性不孕相关靶酶的三维结构活性部位进行分析,通过配体对接(Ligandfit)模块进行分子对接。结果分别以靶酶原配体的打分函数为阈值,筛选出中国天然产物数据库中10个具有多靶作用的中药活性成分。结论该研究结果可促进新型输卵管阻塞性不孕治疗药物的研制。Objective To report the preliminary result of the eight important target proteins related to tubal infertility virtual screening based on Chinese natural product database. Methods Based on the optimized complex structure of those target proteins bound with specific inhibitor, computer - aided structure - based virtual screening against Chinese natural product database was conducted to determine the occurrence of herb - based therapeutic drug in software package Discovery Studio （2.5.5） of Accerl- rys company. Results According to the dockscore of original inhibitor and the receptor as threshold value, ten compounds were predicted to have good interactions with those six target proteins. Conclusion It is expected that compounds identified at present study can be helpful for development of new therapeutic drug for tubal infertility.

关 键 词：计算机虚拟筛选 中草药 输卵管阻塞性不孕 

分 类 号：R2-03[医药卫生—中医学]