摘要
目的从现有临床药物和天然小分子化合物中筛选潜在抗COVID-19病毒药物。方法通过数据库与文献挖掘收集临床抗逆转录病毒、抗金黄色葡萄球菌、抗肺炎链球菌药物及天然小分子化合物,通过分子对接筛选特异性作用于COVID-19主蛋白酶Mpro及宿主关键受体ACE2上的潜在治疗药物。结果根据分子对接评分,提出以下几种潜在有效药物:1)抗逆转录病毒药物除洛匹那韦与利托那韦外,阿巴卡韦、奈非那韦和氨苯那韦可能有效;2)抗菌药物奥司他韦可能有效,西司他丁与亚胺培南(泰能)可能有效;3)天然小分子化合物紫草素、姜黄素及穿心莲内酯可能有效。结论本研究通过分子对接预测作用于COVID-19主蛋白酶Mpro及关键受体ACE2上的潜在药物,为寻找临床潜在有效治疗药物奠定基础。
Objective To screen and predict potential anti-COVID-19 drugs from the existing clinical drugs and small molecule natural products.Methods Through database and literature mining,clinical antiretroviral,anti-staphylococcus aureus,anti-streptococcus pneumoniae drugs and natural small molecules were collected.Molecular docking was utilized to screen potential therapeutic drugs with specific effect on the COVID-19 main protease M pro and host key receptor ACE2.Results Based on the molecular docking scores,the following potential effective drugs were proposed:1)In antiretroviral drugs,ritonavir,nefinavir and ambenavir may be effective except lopinavir,abacavir which have been used clinically;2)In antibacterial drugs,oseltamivir may be effective,cisplatin combined with imipenem may be effective;3)natural small molecules such as,shikonin,curcumin and andrographolide may be effective.Conclusion In this study,the potential drugs with special actions on the COVID-19 main protease M pro and the key receptor ACE2 are predicted by molecular docking,which lays a foundation for the future research of clinical potential effective drugs.
作者
李天一
于兰
张波
LI Tianyi;YU Lan;ZHANG Bo(School of Pharmaceutics/Key Laboratory of Xinjiang Phytomedicine Resources and Utilization,Ministry of Education,Shihezi University,Shihezi,Xinjiang 832000,China)
出处
《石河子大学学报（自然科学版）》
CAS
北大核心
2020年第3期376-383,共8页
Journal of Shihezi University(Natural Science)
基金
国家自然科学基金资助项目(U1603122)
新疆生产建设兵团创新领域中青年领军人才项目(2018CB019)
新疆生产建设兵团英才项目(第二批)。
