Preprint Article Version 1 This version is not peer-reviewed

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's claw) against the Main Protease 3CLPro of SARS-CoV-2 by Molecular Modeling

Version 1 : Received: 26 June 2020 / Approved: 28 June 2020 / Online: 28 June 2020 (09:05:54 CEST)

How to cite: Yepes-Pérez, A.F.; Herrera-Calderon, O.; Sánchez-Aparicio, J.; Tiessler-Sala, L.; Maréchal, J.; Cardona-G, W. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's claw) against the Main Protease 3CLPro of SARS-CoV-2 by Molecular Modeling. Preprints 2020, 2020060326 (doi: 10.20944/preprints202006.0326.v1). Yepes-Pérez, A.F.; Herrera-Calderon, O.; Sánchez-Aparicio, J.; Tiessler-Sala, L.; Maréchal, J.; Cardona-G, W. Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat's claw) against the Main Protease 3CLPro of SARS-CoV-2 by Molecular Modeling. Preprints 2020, 2020060326 (doi: 10.20944/preprints202006.0326.v1).

Abstract

COVID-19 is a novel severe acute respiratory syndrome coronavirus. Presently, there is no effective treatment for COVID-19. As part of the worldwide efforts to find efficient therapies and preventions, it has been reported the crystalline structure of the SARS-CoV-2 main protease Mpro (also called 3CLpro) bound to a synthetic inhibitor which represents a major druggable target. The druggability of Mpro could be used for discovering drugs to treat coronavirus disease 2019. It was carried out a multi-level computational study to evaluate the potential anti-viral properties of the components of the medicinal herb Uncaria tomentosa (Cat´s claw) focusing on the inhibition of Mpro. The in-silico approach starts with protein-ligand docking of 26 Cat’s claw key components followed by ligand pathway calculations, molecular dynamics simulations and MM-GBSA calculation of the free energy of binding for the best docked candidates. The structural bioinformatics approaches led to the identification of three bioactive compounds of Uncaria tomentosa (Speciophylline, Cadambine and Proanthocyanidin B2) with potential therapeutic effects by strong interaction with 3CLpro. Additionally, in silico drug-likeness indices for these components were calculated and show good predicted therapeutic profiles of these phytochemicals. Our findings suggest the potential effectiveness of Cat's claw as complementary and/or alternative medicine for COVID-19 treatment.

Subject Areas

2019-nCoV; 3CLpro protein; Cat's Claw; Uncaria tomentosa; Molecular Modeling

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