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Archives of Proteomics and Bioinformatics

ISSN: 2767-391X

Research Article Open Access
Volume 3 | Issue 1 | DOI: https://doi.org/10.33696/Proteomics.3.012

In silico Analysis for the Repurposing of Broad-spectrum Antiviral Drugs against Multiple Targets from SARS-CoV-2: A Molecular Docking and ADMET Approach

Arpana Parihar1,*, Tabassum Zafar2, Rekha Khandia3, Dipesh Singh Parihar4, Rupali Dhote3, Yogesh Mishra3, Raju Khan1,5
  • 1CSIR-Advanced Materials and Processes Research Institute (AMPRI) Hoshangabad Road Bhopal - 462026, India
  • 2Barkatullah University, Habib Ganj, Bhopal, Madhya Pradesh-462026, India
  • 3Department of Biochemistry and Genetics, Barkatullah University, Habib Ganj, Bhopal, Madhya Pradesh-462026, India
  • 4Engineering College Tuwa, Godhra, Gujarat 388713, India
  • 5Academy of Scientific and Innovative Research (AcSIR), CSIR-AMPRI, Bhopal-462026, India
+ Affiliations - Affiliations

Corresponding Author

Arpana Parihar, arpana_parihar@yahoo.com

Received Date: February 09, 2022

Accepted Date: May 02, 2022

Citation:

Parihar A, Zafar T, Khandia R, Parihar DS, Dhote R, Mishra Y, et al. In silico Analysis for the Repurposing of Broadspectrum Antiviral Drugs against Multiple Targets from SARS-CoV-2: A Molecular Docking and ADMET Approach. ArchProteom and Bioinform. 2022;3(1):3-14.


Copyright: © 2022 Parihar A, et al. This is an open-access article distributed under the terms of the Creative Commons AttributionLicense, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and sourceare credited.

Abstract

Background: Amidst the second wave of COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) led the world devastated, and resulted in the death of millions of people with its deadly virulence potential. In comparison to similar virus outbreaks, such as severe acute respiratory syndrome coronavirus(SARS CoV) and middle east respiratory syndrome coronavirus (MERS CoV), COVID-19 led to severe morbidity and mortality. Various therapeutic interventions to combat the SARS-CoV-2 infection are actively investigated, but still, there is no specific drug with high anti-viral efficacy against the SARS-CoV-2 virus has been reported yet. The present work is an effort to represent the promising therapeutic efficacy of 52 broad-spectrum anti-viral drugs as a potential lead molecule to suppress SARS-CoV-2 infection. These are the drugs that have shown potential efficacy against several viral infections earlier. The present article discusses the comparative analysis of the therapeutic efficacy of available broad-spectrum anti-viral drugs via assessment of receptor-ligand interaction using the molecular docking approach.

Results: Based on the molecular docking indications, we predict the potential importance of various broad-spectrum antiviral drugs that can be repurposed for the treatment of SARS-CoV-2. Molecular docking revealed that Remedesivir, Imatinib, Herbacetin, Zanamivir, Ribavirin, Dasabuvir, Rhoifolin, Sofosbuvir, Cirsimaritin, and 2H-Cyclohepta[b]thiophene-3-carboxamide having strong interactions with respective targets.

Conclusion: The present piece of work strongly recommends the anti-viral potential of Zanamivir for RdRp enzyme inhibition, Herbacetin against receptor binding domain of spike protein, and main protease target, Adefovir for ACE2, and Ribavirin for endoribonuclease active site. The current predictions will enhance the clinical development of potential therapeutic drugs to combat the pandemic significantly.

Keywords

SARS-CoV-2, COVID-19, Drug purposing, Zanamivir, Herbacetin, Adefovir, Ribavirin, Molecular docking

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