Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs.
J Mol Model
; 27(11): 312, 2021 Oct 02.
Article
in English
| MEDLINE | ID: covidwho-1446166
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.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Protease Inhibitors
/
Drug Repositioning
/
SARS-CoV-2
/
COVID-19 Drug Treatment
Type of study:
Diagnostic study
/
Prognostic study
/
Randomized controlled trials
Topics:
Vaccines
Limits:
Humans
Country/Region as subject:
North America
Language:
English
Journal:
J Mol Model
Journal subject:
Molecular Biology
Year:
2021
Document Type:
Article
Affiliation country:
S00894-021-04923-w
Similar
MEDLINE
...
LILACS
LIS