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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.
Highlights
Severe acute respiratory syndrome coronavirus 2 (SARSCoV-2) is a part of coronavirus (CoV) family and was initially identified in Wuhan, China, at the end of December 2019
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. e 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. e structural bioinformatics approaches led to identification of three bioactive compounds of Uncaria tomentosa with potential therapeutic effects by strong interaction with 3CLpro
According to the last report of the World Health Organization (WHO), the severe acute respiratory syndrome (coronavirus disease (COVID-19)) caused by SARS-CoV-2 is considered a pandemic, affecting Asia and Europe with the highest death rate followed by America and other regions, causing serious public health problems and considerable economic losses worldwide [2]
Summary
Severe acute respiratory syndrome coronavirus 2 (SARSCoV-2) is a part of coronavirus (CoV) family and was initially identified in Wuhan, China, at the end of December 2019. According to the last report of the World Health Organization (WHO), the severe acute respiratory syndrome (coronavirus disease (COVID-19)) caused by SARS-CoV-2 is considered a pandemic, affecting Asia and Europe with the highest death rate followed by America and other regions, causing serious public health problems and considerable economic losses worldwide [2]. Respiratory viral infections are the frequent causes of morbidity and millions of hospital admissions in developing countries every year [3]. For this reason, the pharmacotherapy based on natural products may be a proper alternative for treating viral diseases. Traditional medicine is practiced by native South
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