Structural basis of SARS-CoV-2 3CL^pro and anti-COVID-19 drug discovery from medicinal plants

作     者：Muhammad Tahir ul Qamar Safar MAlqahtani Mubarak AAlamri Ling-Ling Chen Muhammad Tahir ul Qamar;Safar M.Alqahtani;Mubarak A.Alamri;Ling-Ling Chen

作者机构：College of Life Science and TechnologyGuangxi UniversityNanning530004PR China Hubei Key Laboratory of Agricultural BioinformaticsCollege of InformaticsHuazhong Agricultural UniversityWuhan430070PR China Department of Pharmaceutical ChemistryCollege of PharmacyPrince Sattam Bin Abdulaziz University11323AlkarjSaudi Arabia 

出 版 物：《Journal of Pharmaceutical Analysis》 (药物分析学报（英文版）)

年 卷 期：2020年第10卷第4期

页      面：313-319页

核心收录：

学科分类：0710[理学-生物学] 1008[医学-中药学(可授医学、理学学位)] 1007[医学-药学(可授医学、理学学位)] 1006[医学-中西医结合] 1002[医学-临床医学] 0817[工学-化学工程与技术] 0703[理学-化学] 0702[理学-物理学] 100602[医学-中西医结合临床] 10[医学] 

基　　金：This work was supported by the National Key Research and Development Program of China(2020YFC0845600) the Hubei Provincial Natural Science Foundation of China(2019CFA014) the Starting Research Grant for High-level Talents from Guangxi University,Nanning,China Postdoctoral Research Platform Grant of Guangxi University,Nanning,China 

主　　题：Coronavirus SARS-CoV-2 COVID-19 Natural products Protein homology modelling Molecular docking Molecular dynamics simulation 

摘      要：The recent pandemic of coronavirus disease 2019(COVID-19)caused by SARS-CoV-2 has raised global health *** viral 3-chymotrypsin-like cysteine protease(3CL^pro)enzyme controls coronavirus replication and is essential for its life cycle.3CL^pro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus(SARS-CoV)and Middle East respiratory syndrome coronavirus(MERS-CoV).Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of ***,herein,we analysed the 3CL^pro sequence,constructed its 3D homology model,and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal *** analyses revealed that the top nine hits might serve as potential anti-SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.