目的 采用文献挖掘与分子对接技术相结合的方法筛选潜在的中药抗新型冠状病毒（SARS-CoV-2）活性成分。方法 通过近期国家及各权威机构发布的防治新型冠状病毒肺炎（COVID-19）方案的中医方剂以及常用抗病毒中药筛选候选中药，通过TCMSP、CNKI及PubMed搜集整理候选中药活性成分。SARS-CoV-2 3CL水解酶（Mpro）蛋白结构由上海科技大学饶子和院士团队提供。采用AutoDock Vina进行分子对接。结果 通过文献查阅与处方筛选共得到11个高频使用抗病毒待研究中药，通过TCMSP及文献查阅整合得到469个候选活性成分。通过分子对接得到结合能<-33.44 kJ/mol的成分41个，其中柴胡皂苷（E、B1、D、F、B2、C2、A）、甘草酸等多种成分与SARS-CoV-2 3CL水解酶蛋白均有较好的亲和力。候选药物中柴胡、甘草、金银花等中药含有较多潜在抗SARS-CoV-2活性成分。结论 从传统抗病毒中药中筛选出潜在的抗SARS-CoV-2中药单体，为抗SARS-CoV-2药物研究及处方筛选提供参考。

Objective To screen the active components from Chinese materia medica (CMM) against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) based on literature mining and molecular docking. Methods Candidate CMMs were collected from recently published prescriptions against COVID-19. The active components and protein targets of candidate CMMs were collected from TCMSP, CNKI and PubMed. SARS-CoV-2 3CL hydrolase (Mpro) has been determined by academician Zihe Rao's team at Shanghai Technical University. The molecular docking was performed by AutoDock vina software. Results A total of 11 high-frequency used candidate CMMs were obtained by literature mining, and 469 candidate components were found from TCMSP and literatures. The binding energy of all the components were calculated by molecular docking and 41 components of them were less than -33.44 kJ/mol. Among them, saikosaponin (E, B1, D, F, B2, C2, A) and glycyrrhizin had the lower binding energies. The results showed that Bupleuri Radix, Glycyrrhizae Radix et Rhizoma and Lonicerae Japonicae Flos contained more active components against SARS-CoV-2. Conclusion The active components of CMMs against SARS-CoV-2 were screened based on literature mining and molecular docking, which provides a reference for exploration and discovery of new anti-SARS-CoV-2 drugs.

国家重点研发计划项目（2019YFC1712503）