Statins and the Covid-19 main protease: In silico evidence on direct interaction

Željko Reiner, Mahdi Hatamipour, Maciej Banach*, Matteo Pirro, Khalid Al-Rasadi, Tannaz Jamialahmadi, Dina Radenkovic, Fabrizio Montecucco, Amirhossein Sahebkar

*Corresponding author for this work

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

introduction: No proven drug and no immunisation are yet available for COVID-19 disease. The SARS-CoV-2 main protease (Mpro), a key coronavirus enzyme, which is a potential drug target, has been successfully crystallised. There is evidence suggesting that statins exert anti-viral activity and may block the infectivity of enveloped viruses. The aim of this study was to assess whether statins are potential COVID-19 Mpro inhibitors, using a molecular docking study. Material and methods: Molecular docking was performed using AutoDock/ Vina, a computational docking program. SARS-CoV-2 Mpro was docked with all statins, while antiviral and antiretroviral drugs - favipiravir, nelfinavir, and lopinavir - were used as standards for comparison. Results: The binding energies obtained from the docking of 6LU7 with native ligand favipiravir, nelfinavir, lopinavir, simvastatin, rosuvastatin, pravastatin, pitavastatin, lovastatin, fluvastatin, and atorvastatin were -6.8, -5.8, -7.9, -7.9, -7.0, -7.7, -6.6, -8.2, -7.4, -7.7, and -6.8 kcal/mol, respectively. The number of hydrogen bonds between statins and amino acid residues of Mpro were 7, 4, and 3 for rosuvastatin, pravastatin, and atorvastatin, respectively, while other statins had two hydrogen bonds. Conclusions: These results indicate, based upon the binding energy of pitavastatin, rosuvastatin, lovastatin, and fluvastatin, that statins could be efficient SARS-CoV-2 Mpro inhibitors. This is supported by the fact that the effects of some statins, especially pitavastatin, have a binding energy that is even greater than that of protease or polymerase inhibitors. However, further research is necessary to investigate their potential use as drugs for COVID-19.

Original languageEnglish
Pages (from-to)490-496
Number of pages7
JournalArchives of Medical Science
Volume16
Issue number2
DOIs
Publication statusPublished - Jan 1 2020
Externally publishedYes

Keywords

  • 6LU7
  • COVID-2019
  • Docking
  • Main protease
  • Statins

ASJC Scopus subject areas

  • Medicine(all)

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