目的 基于网络药理学的方法探索银翘解毒软胶囊治疗新型冠状病毒肺炎（COVID-19）的作用机制。方法 将银翘解毒软胶囊所含1 418个化合物与48个COVID-19炎症相关靶蛋白进行分子对接，构建药物-靶蛋白网络，阐明银翘解毒软胶囊的关键活性成分和潜在作用靶点。结果 通过网络分析获得银翘解毒软胶囊的活性成分有50个，主要为黄酮类和三萜类化合物；潜在作用靶点37个，主要为MTOR、JAK3、ACE、ACE2、PIK3CA、TNF、AKT2和MAP2K1等炎症靶点。分子对接结果显示连翘酯苷及牡荆素-2″-O-鼠李糖苷与新型冠状病毒（SARS-CoV-2）3CL水解酶具有较好的亲和力，甘草酸与血管紧张素转化酶II（ACE2）具有较好的亲和力。结论 银翘解毒软胶囊通过干扰SARS-CoV-2病毒复制、调节炎症信号通路表达及炎症因子分泌发挥治疗COVID-19作用。

Objective To explore the mechanism of Yinqiao Jiedu Soft Capsules in the treatment of coronavirus disease 2019 (COVID-19). Methods The interactions between 1 418 compounds of Yinqiao Jiedu Soft Capsules and 48 inflammatory target proteins related to COVID-19 were analyzed by molecule docking. The drug-target network was established to clarify the active compounds and potential targets. Results The network analysis suggested 50 active compounds of Yinqiao Jiedu Soft Capsules, which were mainly flavonoids and triterpenoids, and 37 potential targets, mainly including MTOR, JAK3, ACE, ACE2, PIK3CA, TNF, AKT2, and MAP2K1. The results of molecular docking exhibited that forsythiaside and vitexin 2″-O-rhamnoside had good affinity with SARS-CoV-2 3CL hydrolase, and glycyrrhizic acid had good affinity with ACE2. Conclusion The molecular mechanism of Yinqiao Jiedu Soft Capsules for COVID-19 may be involved in interfering SARS-CoV-2 replication and regulating the expression of inflammatory signaling pathway and the secretion of inflammatory cytokines.

R285.5

国家科技部“重大新药创制”项目（2013ZX09402203）