苦木注射液成分抑制SARS-CoV-2的研究  

Study on the Inhibition of SARS-CoV-2 by Components of Kumu Injection

作　　者：赵广健 翟德设 于日磊 李以诺 李俪 徐锡明 初燕燕 ZHAO Guang-Jian;ZHAI De-She;YU Ri-Lei;LI Yi-Nuo;LI Li;XU Xi-Ming;CHU Yan-Yan(School of Medicine and Pharmacy,Ocean University of China,Qingdao 266003,China;Pilot National Laboratory for Marine Science and Technology(Qingdao),Qingdao 266237,China;Marine Biomedical Research Institute of Qingdao,Qingdao 266100,China;Guangdong Lifestrong Pharmacy Co.,Ltd,Shantou 515064,China)

机构地区：[1]中国海洋大学医药学院,山东青岛266003 [2]青岛海洋科学与技术试点国家实验室,山东青岛266237 [3]青岛海洋生物医药研究院,山东青岛266100 [4]广东万年青制药有限公司,广东汕头515064

出　　处：《中国海洋大学学报（自然科学版）》2021年第1期70-75,共6页Periodical of Ocean University of China

基　　金：国家实验室主任基金项目(QNLM201709);山东省重点专项(2018sSDKJ0402);山东省青岛市科技惠民示范引导专项“新型冠状病毒感染应急防治”应急科技攻关项目(20-4-1-4-nsh)资助。

摘　　要：本文从苦木注射液中寻找抗新型冠状病毒(SARS-CoV-2)的化合物组分,为抗病毒新药的研发提供理论依据。通过文献检索,寻找抗SARS-CoV-2的相关靶点;通过分子对接和结合自由能计算,预测苦木注射液的主要化合物分子与7个冠状病毒靶点的结合模式。结果表明研究的28个苦木注射液组分中,有5个可能具有抗新冠病毒作用。苦木注射液可能具有抗新型冠状病毒的活性,其中的5个组分有希望被进一步开发为抗新型冠状病毒药物。We aimed to discover the anti-SARS-CoV-2 compounds from Kumu injection and to provide theoretical basis for the development of new antiviral drugs.The related targets of SARS-CoV-2 were obtained through literature retrieval.Based on molecular docking and binding free energy calculation,the binding patterns of major small molecules of Kumu injection with 7 targets were predicted.Among the 28 components,5 of them may have anti-coronavirus activities.Kumu injection may have anti-SARS-CoV-2 activity and 5 components of which are expected to be further developed as antiviral agents.

关 键 词：苦木注射液 SARS-CoV-2 分子对接 结合自由能 抗病毒药物 

分 类 号：R961[医药卫生—药理学]