Molecular docking study of potential antimicrobial photodynamic therapy as a potent inhibitor of SARS-CoV-2 main protease: An in silico insight.
Infect Disord Drug Targets
; 2022 Sep 01.
Article
in English
| MEDLINE | ID: covidwho-2244321
ABSTRACT
BACKGROUND:
Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is rapidly spreading. Recently, antimicrobial photodynamic therapy (aPDT) using safe and cost-effective photosensitizers is introduced as a valuable therapy for the eradication of microbial infections.OBJECTIVE:
This in silico study aimed to investigate the potential of aPDT against of SARS-CoV-2 main protease (MPro).METHODS:
In this study to evaluate possible inhibitors of SARS-CoV-2 during aPDT, a computational model of the SARS-CoV-2 MPro was constructed in complex with emodin, resveratrol, pterin, and hypericin as the natural photosensitizers.RESULTS:
According to the molecular docking analysis of protein-ligand complexes, emodin and resveratrol with a high affinity for SARS-CoV-2 MPro showed binding affinity -7.65 and -6.81 kcal/mol, respectively. All natural photosensitizers with ligand efficiency less than 0.3 fulfilled all the criteria of Lipinski's, Veber's, and Pfizer's rules, except hypericin. Also, the results of molecular dynamic simulation confirmed the stability of the SARS-CoV-2 MPro and inhibitor complexes.CONCLUSION:
As the results showed, emodin, resveratrol, and pterin could efficiently interact with MPro of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be considered as a potential SARS-CoV-2 MPro inhibitor to control COVID-19.
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Type of study:
Experimental Studies
Language:
English
Journal subject:
Communicable Diseases
/
Drug Therapy
Year:
2022
Document Type:
Article
Affiliation country:
1871526522666220901164329
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