Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs.

Nabeela Farhat, Asad U Khan,

10.1007/s00894-021-04923-w

Research curated

Abstract

A novel coronavirus known as severe acute respiratory syndrome is rapidly spreading worldwide. The international health authorities are putting all their efforts on quick diagnosis and placing the patients in quarantine. Although different vaccines have come for quick use as prophylactics, drug repurposing seems to be of paramount importance because of inefficient therapeutic options and clinical trial limitations. Here, we used structure-based drug designing approach to find and check the efficacy of the possible drug that can inhibit coronavirus main protease which is involved in polypeptide processing to functional protein. We performed virtual screening, molecular docking and molecular dynamics simulations of the FDA-approved drugs against the main protease of SARS-CoV-2. Using well-defined computational methods, we identified amprenavir, cefoperazone, riboflavin, diosmin, nadide and troxerutin approved for human therapeutic uses, as COVID-19 main protease inhibitors. These drugs bind to the SARS-CoV-2 main protease conserved residues of substrate-binding pocket and formed a remarkable number of non-covalent interactions. We have found diosmin as an inhibitor which binds covalently to the COVID-19 main protease. This study provides enough evidences for therapeutic use of these drugs in controlling COVID-19 after experimental validation and clinical demonstration.

Source: PubMed

Related molecules

Name	Synonyms	Genes
Amprenavir
Cefoperazone
Riboflavin
Diosmin	diosmetin 7-neohesperidoside ,Diosmetin 7-O-rutinoside ,Diosmin ,Diosmina ,Diosmine ,Diosminum
Nadide	NAD, beta-NAD, beta-Diphosphopyridine nucleotide, beta-Nicotinamide adenine dinucleotide
Troxerutin
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b

Related interactions

Target	Drug	Type	Result
3C-like protease	Amprenavir	Computational	positive
3C-like protease	Cefoperazone	Computational	positive
3C-like protease	Riboflavin	Computational	positive
3C-like protease	Diosmin	Computational	positive
3C-like protease	Nadide	Computational	positive
3C-like protease	Troxerutin	Computational	positive