Structural basis of SARS-CoV-23CLpro and anti-COVID-19 drug discovery from medicinal plants
- Author:
Muhammad Tahir ul Qamar
1
,
2
;
M.Alqahtani SAFAR
;
A.Alamri MUBARAK
;
Chen LING-LING
Author Information
1. College of Life Science and Technology,Guangxi University,Nanning,530004,PR China
2. Hubei Key Laboratory of Agricultural Bioinformatics,College of Informatics,Huazhong Agricultural University,Wuhan,430070,PR China
- Keywords:
Coronavirus;
SARS-CoV-2;
COVID-19;
Natural products;
Protein homology modelling;
Molecular docking;
Molecular dynamics simulation
- From:
Journal of Pharmaceutical Analysis
2020;10(4):313-319
- CountryChina
- Language:Chinese
-
Abstract:
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 (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro 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 3CLpro 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.
