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

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Statins and the COVID-19 main protease: in silico evidence on direct interaction
Creator	Montecucco, Fabrizio Sahebkar, Amirhossein Al-Rasadi, Khalid Banach, Maciej Jamialahmadi, Tannaz Pirro, Matteo Reiner, Željko Radenkovic, Dina Banach, Hatamipour, Mahdi Sahebkar,
source	Medline; PMC; WHO
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.
has issue date	2020-04-25(xsd:dateTime)
bibo:doi	10.5114/aoms.2020.94655
bibo:pmid	32399094
has license	cc-by-nc-sa
sha1sum (hex)	189bddbd8c16c4e73f64b12415fc8a0df3e2449a
schema:url	https://doi.org/10.5114/aoms.2020.94655
resource representing a document's title	Statins and the COVID-19 main protease: in silico evidence on direct interaction
has PubMed Central identifier	PMC7212226
has PubMed identifier	32399094
schema:publication	Arch Med Sci
resource representing a document's body	covid:189bddbd8c16c4e73f64b12415fc8a0df3e2449a#body_text
is schema:about of	named entity 'direct' named entity 'statins' named entity 'Lopinavir/ritonavir' named entity 'fluvastatin' named entity 'COVID-19' named entity 'adverse effects' named entity '7.9' named entity 'ligand' named entity 'immunomodulatory' named entity 'chloroquine' named entity 'COVID-19' named entity 'ligand' named entity 'infection' named entity 'enzyme' named entity 'SARS-CoV-2' named entity 'hydrogen bonds' named entity 'binding energy' named entity 'COVID' named entity 'acute lung injury' named entity 'antiviral effect' named entity 'statin' named entity 'Mpro' named entity 'ligand' named entity 'remdesivir' named entity 'fluvastatin' named entity '8.2' named entity 'protease' named entity 'Three-dimensional' named entity 'RNA-dependent RNA polymerase' named entity 'peptides' named entity 'binding energy' named entity 'protein target' named entity 'infectious disease' named entity 'protease enzyme' named entity 'Mpro' named entity 'binding energies' named entity 'fluvastatin' named entity 'antiviral effect' named entity 'simvastatin' named entity 'Favipiravir' named entity 'cholesterol' named entity 'virus' named entity 'protease' named entity 'COVID' named entity 'coronavirus' named entity 'kcal' named entity 'Wuhan' named entity '12 March 2020' named entity 'cleavage' named entity '3TC' named entity 'neuraminidase inhibitors' named entity 'statins' named entity 'Hubei' named entity 'anti-inflammatory' named entity 'COVID' named entity 'pitavastatin' named entity 'protease' named entity 'nucleoside analogues' named entity 'protein' named entity 'Severe Acute Respiratory Syndrome CoronaVirus 2' named entity 'statins' named entity 'ligand' named entity 'SARS-CoV-2' named entity 'atorvastatin' named entity 'pitavastatin' named entity 'coronavirus' named entity 'COVID' named entity 'pravastatin' named entity 'SAEs' named entity 'Mpro' named entity 'Mpro'

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