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

Muhammad Tahir ul Qamar; Safar MAlqahtani; Mubarak AAlamri; Ling-Ling Chen

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

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The recent pandemic of coronavirus disease 2019(COVID-19)caused by SARS-CoV-2 has raised global health concerns.The 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 SARS-CoV.Therefore,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 compounds.Our 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.

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《药物分析学报：英文版》 |2020年第4期|313-319|共7页
作者
Muhammad Tahir ul Qamar; Safar MAlqahtani; Mubarak AAlamri; Ling-Ling Chen;
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作者单位

College of Life Science and Technology;

Guangxi University;

Nanning;

530004;

PR China;

Hubei Key Laboratory of Agricultural Bioinformatics;

College of Informatics;

Huazhong Agricultural University;

Wuhan;

430070;

PR China;

Department of Pharmaceutical Chemistry;

College of Pharmacy;

Prince Sattam Bin Abdulaziz University;

11323;

Alkarj;

Saudi Arabia;

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原文格式 PDF
正文语种 chi
中图分类医学微生物学（病原细菌学、病原微生物学）;
关键词
Coronavirus; SARS-CoV-2; COVID-19; Natural products; Protein homology modelling; Molecular docking; Molecular dynamics simulation;

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1. A Convenient and Biosafe Replicon with Accessory Genes of SARS-CoV-2 and Its Potential Application in Antiviral Drug Discovery [J] . Yun-Yun Jin ,Fan Xing ,Fuxiang Zheng . 中国病毒学 . 2021,第005期

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

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