目的 基于埃博拉病毒跨膜糖蛋白（transmembrane glycoprotein of the Ebola virus，EBOV-GP）的三维空间结构，运用计算机虚拟筛选技术从中国台湾中医药数据库TCM@TAIWAN中寻找具有抗病毒作用的中药活性分子。方法 以EBOV-GP为靶点，采用类药性评估、分子对接、分子动力学模拟以及吸收、分布、代谢和排泄（absorption、distribution、metabolism and excretion，ADME）预测等多尺度虚拟筛选策略，从TCM@TAIWAN数据库中挖掘候选药效分子，并分析候选分子与靶点的相互作用情况。结果 以胺碘酮为阳性对照药物，筛选出4个类药性良好的中药单体ZINC85531496、ZINC85567560、ZINC85592968、ZINC33833122，与EBOV-GP亲和力及相互作用基团均优于胺碘酮。结论 采用多种计算机虚拟筛选技术挖掘EBOV-GP抑制剂，可促进从天然产物化学结构数据库中提取、设计以及实验合成抗埃博拉病毒的药效分子。

Objective Using computer virtual screening technology, some inhibitors of transmembrane glycoprotein of Ebola virus (EBOV-GP) would be sorted from TCM@TAIWAN Database. Methods Taking EBOV-GP as the target, using multi-scale virtual screening strategies such as drug-like evaluation, molecular docking, ADME prediction, molecular dynamics simulation, etc., the candidates were mined from TCM@TAIWAN database, and then the interaction between candidates and targets was analyzed. Results Amiodarone was used as a positive control, and four monomers (ZINC85531496, ZINC85567560, ZINC85592968 and ZINC33833122) from Chinese medicine with good drug-like properties were selected, and their affinity and interaction with EBOV-GP were superior to amiodarone. Conclusion A variety of computer virtual screening technologies to mine EBOV-GP inhib are used to facilitate the extraction, design, and experimental synthesis of anti-Ebola virus inhibitors from natural products chemical structure database.

R285.51

陕西省中医管理局中医药科研课题（JCMS003）；陕西省自然科学基础研究计划项目（2019JQ-401）；陕西中医药大学创新团队项目（2019-YL13）；国家级大学生创新创业项目（201910716031）