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Screening of potential inhibitors of COVID-19 with repurposing approach via molecular docking

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posted on 2023-06-10, 04:08 authored by Negin Alizadehmohajer, Abtin Behmardi, Simin Najafgholian, Shabnam Moradi, Forogh Mohammadi, Reza Nedaeinia, Shaghayegh Haghjooy Javanmard, Eshan Sohrabi, Rasoul Salehi, Gordon FernsGordon Ferns, Asieh Emami Nejad, Mostafa Manian
SARS-CoV-2 (COVID-19) is the causative organism for a pandemic disease with a high rate of infectivity and mortality. In this study, we aimed to assess the affinity between several available small molecule and proteins, including Abl kinase inhibitors, Janus kinase inhibitor, dipeptidyl peptidase 4 inhibitors, RNA-dependent RNA polymerase inhibitors, and Papain-like protease inhibitors, using binding simulation, to test whether they may be effective in inhibiting COVID-19 infection through several mechanisms. The efficiency of inhibitors was evaluated based on docking scores using AutoDock Vina software. Strong ligand–protein interactions were predicted among some of these drugs, that included: Imatinib, Remdesivir, and Telaprevir, and this may render these compounds promising candidates. Some candidate drugs might be efficient in disease control as potential inhibitors or lead compounds against the SARS-CoV-2. It is also worth highlighting the powerful immunomodulatory role of other drugs, such as Abivertinib that inhibits pro-inflammatory cytokine production associated with cytokine release syndrome (CRS) and the progression of COVID-19 infection. The potential role of other Abl kinase inhibitors, including Imatinib in reducing SARS-CoV and MERS-CoV viral titers, immune regulatory function and the development of acute respiratory distress syndrome (ARDS), indicate that this drug may be useful for COVID-19, as the SARS-CoV-2 genome is similar to SARS-CoV.

History

Publication status

  • Published

File Version

  • Accepted version

Journal

Network Modeling Analysis in Health Informatics and Bioinformatics

ISSN

2192-6662

Publisher

Springer Science and Business Media LLC

Volume

11

Page range

1-11

Event location

Austria

Department affiliated with

  • Division of Medical Education Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2022-07-04

First Open Access (FOA) Date

2022-07-06

First Compliant Deposit (FCD) Date

2022-07-04

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