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Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
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Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
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Journal Article
Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
2020
Overview
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.
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•SARS-CoV-2 3CLpro is conserved, share 99.02% sequence identity with SARS-CoV 3CLpro and together with 12 point-mutations.•Mutations disrupt important hydrogen bonds and alter the receptor binding site of SARS-CoV-2 3CLpro.•Medicinal plants phytochemicals were proved potential anti-COVID-19 druggable candidates.
Publisher
Elsevier B.V,Xi'an Jiaotong University, Journal of Pharmaceutical Analysis,Xi'an Jiaotong University,Elsevier
Subject
