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

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 and well known for its antioxidant and immunomodulatory properties. Objective: Present work has been carried out to study Triphala's effectiveness for the treatment of COVID-19. Methods: The Receptor-binding domain (RBD) of SARS-CoV-2 Spike Glycoprotein 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 we can skip the pre-clinical trials. Apart from this, Triphala is well known for its antioxidant properties, which ultimately improves the immunity of the COVID-19 patient.

Evaluation of Wound Healing Activity (Excision Wound Model) of Ointment Prepared from Infusion Extract of Polyherbal Tea Bag Formulation in Diabetes-Induced Rats

“…In recent years, plants have been investigated as possible agents for the prevention and treatment of a variety of diseases. It is widely accepted that herbal products are superior to synthetic pharmaceuticals owing to the broad availability of herbal products as well as the great amount of empirical and readily available evidence about their traditional usage [ 31 – 35 ]. Modern scientific techniques, on the other hand, should be used to verify the claims made regarding the medicinal properties of plants, which would result in validation of the traditional system of medicine [ 36 – 38 ].…”

In-silico Inhibitory Potential of Triphala Constituents Against Cytochrome P450 2E1 for the Prevention of Thioacetamide-induced Hepatotoxicity

“…Chain A was selected to perform the molecular docking. The complete molecular docking was performed as per the procedure described by Chaudhari R. N [30,31,[31][32][33][34]. The structure of Cytochrome P450 2E1 (PDB ID: 3LC4); Chain color and Chain-A with Co-crystallized Ligand in Active Cavity represented in (Fig.…”

Designing of some Novel Methyl 2-((4-(Benzamido)Phenyl)Sulfanyl)-1,2,3,4-tetrahydro-6-Methylpyrimidine-5-carboxylate Derivatives as Potential Glucokinase Activators through Molecular Docking

“…Step-II: [36]. The complete molecular docking procedure, identification of cavity and active amino acid residues was performed as per the procedure described by S. L. Khan et al, [37][38][39][40]. The identified cavity of the enzyme with cocrystallize ligand molecule is represented in Fig.…”