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Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants.


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.

SUBMITTER: Tahir Ul Qamar M 

PROVIDER: S-EPMC7156227 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Structural basis of SARS-CoV-2 3CL<sup>pro</sup> and anti-COVID-19 drug discovery from medicinal plants.

Tahir Ul Qamar Muhammad M   Alqahtani Safar M SM   Alamri Mubarak A MA   Chen Ling-Ling LL  

Journal of pharmaceutical analysis 20200326 4


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<sup>pro</sup>) enzyme controls coronavirus replication and is essential for its life cycle. 3CL<sup>pro</sup> 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 SAR  ...[more]

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