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

Andres F. Yepes-Pérez, Oscar Herrera-Calderon, José Emilio Sánchez-Aparicio, Laura Tiessler-Sala, Jean Didier Maréchal, Wilson Cardona-G

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

COVID-19 is a disease caused by severe acute respiratory syndrome coronavirus 2. 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 COVID-19. A multilevel computational study was carried out to evaluate the potential antiviral 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 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 showed 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.

Original languageEnglish
Article number4932572
JournalEvidence-based Complementary and Alternative Medicine
Volume2020
DOIs
StatePublished - 2020

Bibliographical note

Funding Information:
J.-E.S.-A., L.T.-S., and J.-D.M. gratefully acknowledge the financial support from the Spanish MINECO (CTQ2017- 87889-P). 1e authors would like to thank Universidad de Antioquia, Universidad Nacional Mayor de San Marcos, and Universitat Aut`onoma de Barcelona.

Publisher Copyright:
© 2020 Andres F. Yepes-Pérez et al.

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