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

Author(s):

Sharuk L. Khan*, Falak A. Siddiqui, Mohd Sayeed Shaikh, Nitin V. Nema and Aijaz A. Shaikh   Pages 1 - 11 ( 11 )

Abstract:


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. <p> Objective: The present work has been carried out to study Triphala&#039;s effectiveness in the treatment of COVID-19. <p> 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&#039;s chemical constituents and compared them with the existing drugs under investigation for the treatment of COVID-19 epidemiology. <p> 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. <p> 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.

Affiliation:

Department of Pharmaceutical Chemistry, MUP's College of Pharmacy (B Pharm), Degaon, Risod, Washim, Maharashtra, Department of Pharmaceutical Chemistry, MUP's College of Pharmacy (B Pharm), Degaon, Risod, Washim, Maharashtra, Department of Pharmaceutical Chemistry, Government College of Pharmacy, Aurangabad, Maharashtra, Department of Pharmacology, Shri Vile Parle Kelavani Mandal's (SVKM'S) Institute of Pharmacy, Dhule, Maharashtra, Department of Pharmaceutics, Anuradha College of Pharmacy, Chikhli, Maharashtra



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