Molecular Docking Study of Potential Antimicrobial Photodynamic Therapy as a Potent Inhibitor of SARS-CoV-2 Main Protease: An Insight.

BACKGROUND

Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is rapidly spreading. Recently, antimicrobial photodynamic therapy (aPDT) using safe and cost-effective photosensitizers has been introduced as a valuable therapy for the eradication of microbial infections.

OBJECTIVE

This in silico study aimed to investigate the potential of aPDT against SARS-CoV-2 main protease (M).

METHODS

In this study, to evaluate possible inhibitors of SARS-CoV-2 during aPDT, a computational model of the SARS-CoV-2 M 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 M 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 M and inhibitor complexes.

CONCLUSION

As the results showed, emodin, resveratrol, and pterin could efficiently interact with the M of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be considered a potential SARS-CoV-2 M inhibitor to control COVID-19.