In silico screening of known small molecules to bind ACE2 specific RBD on Spike glycoprotein of SARS-CoV-2 for repurposing against COVID-19.
F1000Res
; 9: 663, 2020.
Article
in English
| MEDLINE | ID: covidwho-695359
ABSTRACT
Background:
Human coronavirus (SARS-CoV-2) is causing a pandemic with significant morbidity and mortality. As no effective novel drugs are available currently, drug repurposing is an alternative intervention strategy. Here we present an in silico drug repurposing study that implements successful concepts of computer-aided drug design (CADD) technology for repurposing known drugs to interfere with viral cellular entry via the spike glycoprotein (SARS-CoV-2-S), which mediates host cell entry via the hACE2 receptor.Methods:
A total of 4015 known and approved small molecules were screened for interaction with SARS-CoV-2-S through docking studies and 15 lead molecules were shortlisted. Additionally, streptomycin, ciprofloxacin, and glycyrrhizic acid (GA) were selected based on their reported anti-viral activity, safety, availability and affordability. The 18 molecules were subjected to molecular dynamics (MD) simulation.Results:
The MD simulation results indicate that GA of plant origin may be repurposed for SARS-CoV-2 intervention, pending further studies.Conclusions:
Repurposing is a beneficial strategy for treating COVID-19 with existing drugs. It is aimed at using docking studies to screen molecules for clinical application and investigating their efficacy in inhibiting SARS-CoV-2-S. SARS-CoV-2-S is a key pathogenic protein that mediates pathogen-host interaction. Hence, the molecules screened for inhibitory properties against SARS-CoV-2-S can be clinically used to treat COVID-19 since the safety profile is already known.Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Pneumonia, Viral
/
Drug Design
/
Coronavirus Infections
/
Drug Repositioning
/
Pandemics
/
Spike Glycoprotein, Coronavirus
/
Betacoronavirus
Type of study:
Prognostic study
Limits:
Humans
Language:
English
Journal:
F1000Res
Year:
2020
Document Type:
Article
Affiliation country:
F1000research.24143.1
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