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Statins and the COVID-19 main protease: in silico evidence on direct interaction.
Reiner, Zeljko; Hatamipour, Mahdi; Banach, Maciej; Pirro, Matteo; Al-Rasadi, Khalid; Jamialahmadi, Tannaz; Radenkovic, Dina; Montecucco, Fabrizio; Sahebkar, Amirhossein.
  • Reiner Z; Department of Internal Medicine, University Hospital Centre Zagreb, Zagreb, Croatia.
  • Hatamipour M; Nanotechnology Research Centre, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran.
  • Banach M; Department of Medicinal Chemistry, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad, Iran.
  • Pirro M; Department of Hypertension, WAM University Hospital in Lodz, Medical University of Lodz, Lodz, Poland.
  • Al-Rasadi K; Polish Mother's Memorial Hospital Research Institute (PMMHRI), Lodz, Poland.
  • Jamialahmadi T; Unit of Internal Medicine, Angiology, and Arteriosclerosis Diseases, Department of Medicine, University of Perugia, Perugia, Italy.
  • Radenkovic D; Department of Clinical Biochemistry, Sultan Qaboos University Hospital, Muscat, Oman.
  • Montecucco F; Biotechnology Research Centre, Pharmaceutical Technology Institute, Mashhad University of Medical Sciences, Mashhad, Iran.
  • Sahebkar A; Department of Nutrition, Faculty of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran.
Arch Med Sci ; 16(3): 490-496, 2020.
Article in English | MEDLINE | ID: covidwho-255735
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.
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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Arch Med Sci Year: 2020 Document Type: Article Affiliation country: Aoms.2020.94655

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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: Arch Med Sci Year: 2020 Document Type: Article Affiliation country: Aoms.2020.94655