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. 2020 Apr 25;16(3):490-496.
doi: 10.5114/aoms.2020.94655. eCollection 2020.

Statins and the COVID-19 main protease: in silico evidence on direct interaction

Željko Reiner  1 , Mahdi Hatamipour  2   3 , Maciej Banach  4   5 , Matteo Pirro  6 , Khalid Al-Rasadi  7 , Tannaz Jamialahmadi  8   9 , Dina Radenkovic  10 , Fabrizio Montecucco  11   12 , Amirhossein Sahebkar  13   8   14
Affiliations

Statins and the COVID-19 main protease: in silico evidence on direct interaction

Željko Reiner et al. Arch Med Sci. .

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.

Keywords: 6LU7; COVID-2019; docking; main protease; statins.

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Conflict of interest statement

The authors declare of interest related to the topic of this paper.

Figures

Figure 1
Figure 1
Docking analysis visualisation of 6LU7 binding with atorvastatin (A), fluvastatin (B), lovastatin (C), pitavastatin (D), pravastatin (E), rosuvastatin (F), simvastatin (G), standard ligand (H), lopinavir (I), favipiravir (J), and nelfinavir (K)
See this image and copyright information in PMC

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