Investigating potential inhibitory effect of Uncaria tomentosa (Cat's Claw) against the main protease 3CL pro of SARS-CoV-2 by molecular modeling
Yepes-Pérez, Andres F. (Universidad de Antioquia)
Herrera-Calderon, Oscar (Universidad Nacional Mayor de San Marcos. Academic Department of Pharmacology, Bromatology and Toxicology (Perú))
Sánchez-Aparicio, José-Emilio (Universitat Autònoma de Barcelona. Departament de Química)
Tiessler-Sala, Laura (Universitat Autònoma de Barcelona. Departament de Química)
Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química)
Cardona-G, Wilson (Universidad de Antioquia)

Data:	2020
Resum:	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 M pro (also called 3CL pro) bound to a synthetic inhibitor, which represents a major druggable target. The druggability of M pro 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 M pro. 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 3CL pro. 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.
Ajuts:	Agencia Estatal de Investigación CTQ2017-87889-P
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Publicat a:	Evidence-based Complementary and Alternative Medicine, Vol. 2020 (September 2020) , art. 4932572, ISSN 1741-4288

DOI: 10.1155/2020/4932572
PMID: 33029165

14 p, 3.7 MB

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