Discovery of Potential Inhibitors of the Receptor-binding Domain (RBD) of Pandemic Disease-causing SARS-CoV-2 Spike Glycoprotein from Triphala Through Molecular Docking

(E-pub Ahead of Print)

Author(s): Sharuk L. Khan*, Falak A. Siddiqui, Mohd Sayeed Shaikh, Nitin V. Nema, Aijaz A. Shaikh

Journal Name: Current Chinese Chemistry

Article ID: e220321192390
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Background: COVID-19 (SARS-CoV-2 infection) has affected almost every region of the world. Presently, there is no defined line of treatment available for it. Triphala is already proven to have a safe biological window, which is well known for its antioxidant and immunomodulatory properties.

Objective: The present work has been carried out to study Triphala's effectiveness in the treatment of COVID-19.

Methods: The Receptor-binding domain (RBD) of SARS-CoV-2 Spike Glycoprotein is responsible for the invasion into the host cell, which leads to further infection. The molecular docking (MD) was performed to explore the binding affinities (kcal/mol) of Triphala's chemical constituents and compared them with the existing drugs under investigation for the treatment of COVID-19 epidemiology.

Results: Chebulinic acid binding affinity -8.5 kcal/mol with the formation of 10 hydrogen bonds. Almost all the major chemical constituents have formed two or more hydrogen bonds with RBD of SARS-CoV-2 Spike Glycoprotein.

Conclusion: The present study showed that Triphala might perform vital roles in the treatment of COVID-19 and expand its usefulness to physicians to treat this illness. There is a need to complete the in-vitro, in-vivo biological testing of Triphala on SARS-CoV-2 disease to create more quality data. The binding mode of Chebulinic acid in the allosteric cavity allows a better understanding of RBD of SARS-CoV-2 Spike Glycoprotein target and provides insight for the design of new inhibitors. Triphala is already proven to have a safe biological window, which indicates that we can skip the pre-clinical trials. Apart from this, Triphala is well known for its antioxidant properties, which ultimately improve the immunity of the COVID-19 patient.

Keywords: COVID-19; Receptor-binding domain (RBD); Triphala; SARS-CoV-2 Spike Glycoprotein; Chebulinic acid; Molecular Docking.

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Article Details

Article ID: e220321192390
(E-pub Ahead of Print)
DOI: 10.2174/2666001601666210322121802

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