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.
出处
《时珍国医国药》
CAS
CSCD
北大核心
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)
关键词
计算机虚拟筛选
中草药
输卵管阻塞性不孕
：Virtual screening
Traditional Chinese medicine
Tubal infertility
作者简介
朱伟（1975．），男（汉族），江西永新人，现任广州中医药大学第二附属医院研究员，博士学位，主要从事中药复方药效物质基础研究工作．
通讯作者简介：罗颂平（1957-），女（汉族），广东南海人，现任广州中医药大学第一附属医院主任医师，博士学位，主要从事中医妇科学研究工作．
