新型冠状病毒肺炎(COVID-19)防治中药复方网络药理学评价

Network Pharmacology Evaluation of Corona Virus Disease 2019(COVID-19) Prevention and Treatment of Traditional Chinese Medicine

目的:通过网络药理学与分子对接解析中药复方抗新型冠状病毒肺炎(COVID-19)的作用机制并提出中药组合方案。方法:基于防治COVID-19的中成药及中药处方,通过ADME性质(OB≥30%;DL≥0.18)虚拟筛选;分子对接筛选作用在蛋白酶M^(pro)及受体ACE2上的潜在活性分子(Binding Scores>4);通过活性分子及关键靶点重叠率,提供优化方剂组合建议。结果:获得127个中药材,885个活性分子。接近洛匹那韦得分的活性分子有角鲨烯、紫草素、豆甾醇等。活性分子重叠率≥15%的中药材包括麻黄、金银花、黄芩等。关键靶点重叠率≥15%的关键中药材包括甘草、半夏、郁金等。结论:提出中药组合方案:(1)麻黄、苦杏仁、甘草、姜黄;(2)金银花、黄芩、紫草、马鞭草;(3)麻黄、半夏、郁金、太子参。

Objective:To analyze the action mechanism of anti-Corona Virus Disease 2019(COVID-19)by Chinese herbal compound and propose a combination of Chinese medicine through network pharmacology and molecular docking.Methods:Based on the Chinese medicine and Chinese medicine prescription for prevention and treatment of COVID-19,ADME properties(OB≥30%;DL≥0.18)was used for virtual screening;Potentially active molecules in protease M^(pro)and receptor ACE2 were screened by molecular docking(Binding Scores>4);Through the overlap ratio of active components and key targets,the suggestions on optimizing formula combination were provided.Results:127 Chinese medicinal materials and 885 active components were obtained.The active components close to Lopinavie scores included squalene,shikonin,stigmasterol,etc.The traditional chinese medicinal materials with overlap rate of active molecules≥15%included Ephedrae Herba,Lonicerae Japonicae Flos,Scutellariae Radix,etc.The key Chinese herbal medicines with overlapping rate of key targets≥15%included Glycyrrhizae Radix et Rhizoma,Pinelliae Rhizoma,Curcumae Radix,etc.Conclusion:The combinations of Chinese herbal are proposed:(1)Ephedrae Herba,Armeniacae Semen Amarum,Glycyrrhizae Radix et Rhizoma,Curcumae Longae Rhizoma;(2)Lonicerae Japonicae Flos,Scutellariae Radix,Arnebiae Radix,Verbenae Herba;(3)Ephedrae Herba,Pinelliae Rhizoma,Curcumae Radix,Pseudostellariae Radix.