基于埃博拉病毒糖蛋白单体结构从中药天然产物库中筛选新型抗病毒化合物  

Screening of new antiviral compounds from Chinese natural products library based on single glycoprotein of ebolavirus

作　　者：史海龙[1] 黄月 程怡 王月雯 冯雪松 晁旭[1] SHI Hai-long;HUANG Yue;CHENG Yi;WANG Yue-wen;FENG Xue-song;CHAO Xu(Shaanxi University of Chinese Medicine,Xixian New Area 712046,China)

机构地区：[1]陕西中医药大学,西咸新区712046

出　　处：《天然产物研究与开发》2022年第5期761-771,共11页Natural Product Research and Development

基　　金：陕西省中医管理局中医药科研课题(JCMS003);陕西中医药大学创新团队项目(2019-YS05);陕西省教育厅专项科研计划(19JK0237);国家级大学生创新创业项目(201910716031)。

摘　　要：基于埃博拉病毒跨膜单链糖蛋白(single glycoprotein of ebolavirus,EBOV-sGP)为靶标,运用类药性评估、分子对接、ADME预测、结合自由能计算、分子动力学模拟等计算机虚拟筛选技术,从中药数据库TCMSP中挖掘抗病毒天然产物活性分子。以药效分子托瑞米芬(toremifene)为阳性对照,最终筛选出4个类药性良好的先导化合物MOL006834、MOL000174、MOL002192、MOL012524,它们与EBOV-sGP亲和力及相互作用基团均接近于toremifene。该研究结果可促进从中药天然产物库中提取、设计以及实验合成抗埃博拉病毒的药效分子。In this study,ebolavirus single glycoprotein of ebolavirus(EBOV-sGP)was used as the target,using diverse virtual screening technologies,such as drug-like evaluation,molecular docking,ADME prediction,binding free energy calculation,molecular dynamics simulation,etc.,in order to mine potential antiviral natural products from the database of traditional Chinese medicine.Taking toremifene as a positive control,four lead compounds,MOL006834,MOL000174,MOL002192,and MOL012524 with good drug-like properties were finally sorted.Their affinity values and interaction groups with EBOV-sGP are close to or similar to toremifene.The research results can promote the work of extracting,designing and experimentally synthesizing anti-ebolavirus compounds from natural products library of traditional Chinese medicine.

关 键 词：埃博拉病毒 中药天然产物库 抗病毒活性分子 虚拟筛选 分子动力学模拟 

分 类 号：R914.2[医药卫生—药物化学]