Preprint Article Version 1 This version is not peer-reviewed

Structural Basis of SARS-CoV-2 3CLpro and Anti-COVID-19 Drug Discovery from Medicinal Plants

Version 1 : Received: 13 February 2020 / Approved: 14 February 2020 / Online: 14 February 2020 (10:37:12 CET)

How to cite: Tahir ul Qamar, M.; Alqahtani, S.M.; Alamri, M.A.; Chen, L. Structural Basis of SARS-CoV-2 3CLpro and Anti-COVID-19 Drug Discovery from Medicinal Plants . Preprints 2020, 2020020193 (doi: 10.20944/preprints202002.0193.v1). Tahir ul Qamar, M.; Alqahtani, S.M.; Alamri, M.A.; Chen, L. Structural Basis of SARS-CoV-2 3CLpro and Anti-COVID-19 Drug Discovery from Medicinal Plants . Preprints 2020, 2020020193 (doi: 10.20944/preprints202002.0193.v1).

Abstract

The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme, which controls coronavirus replication and is essential for its life cycle, 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 a 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 may serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development to control COVID-19.

Subject Areas

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

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