Your browser doesn't support javascript.
Screening of potential inhibitors of COVID-19 with repurposing approach via molecular docking.
Alizadehmohajer, Negin; Behmardi, Abtin; Najafgholian, Simin; Moradi, Shabnam; Mohammadi, Forogh; Nedaeinia, Reza; Haghjooy Javanmard, Shaghayegh; Sohrabi, Ehsan; Salehi, Rasoul; Ferns, Gordon A; Emami Nejad, Asieh; Manian, Mostafa.
  • Alizadehmohajer N; Department of Medical Biotechnology and Translational Medicine, University of Milan, 20133 Milano, Italy.
  • Behmardi A; Cellular and Molecular Research Center, Research Institute for Prevention of Non-communicable, Qazvin University of Medical Sciences, Qazvin, Iran.
  • Najafgholian S; Department of Emergency Medicine, School of Medicine, Arak University of Medical Sciences, Arak, Iran.
  • Moradi S; Department of Basic Sciences, School of Veterinary Medicine, Shiraz University, Shiraz, Iran.
  • Mohammadi F; Department of Veterinary, Agriculture Faculty, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran.
  • Nedaeinia R; Pediatric Inherited Diseases Research Center, Research Institute for Primordial Prevention of Non-communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran.
  • Haghjooy Javanmard S; Applied Physiology Research Center, Isfahan University of Medical Sciences, Isfahan, Iran.
  • Sohrabi E; Department of Medical Genetics and Molecular Biology, Faculty of Medicine, Iran University of Medical Sciences, Tehran, Iran.
  • Salehi R; Pediatric Inherited Diseases Research Center, Research Institute for Primordial Prevention of Non-communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran.
  • Ferns GA; Department of Genetics and Molecular Biology, School of Medicine, Isfahan University of Medical Sciences, Isfahan, Iran.
  • Emami Nejad A; Division of Medical Education, Brighton and Sussex Medical School, Falmer, Brighton, BN1 9PH Sussex UK.
  • Manian M; Department of Biology, Payame Noor University (PNU), P.O. Box 19395-3697, Tehran, Iran.
Netw Model Anal Health Inform Bioinform ; 11(1): 11, 2022.
Article in English | MEDLINE | ID: covidwho-1827293
ABSTRACT
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.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Language: English Journal: Netw Model Anal Health Inform Bioinform Year: 2022 Document Type: Article Affiliation country: S13721-021-00341-3

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Language: English Journal: Netw Model Anal Health Inform Bioinform Year: 2022 Document Type: Article Affiliation country: S13721-021-00341-3