Molecular Docking Study of Potential Antimicrobial Photodynamic Therapy As a Potent Inhibitor of Sars-Cov-2 Main Protease: An in Silico Insight Publisher Pubmed



Pourhajibagher M¹ ; Bahador A^{2, 3} Show Affiliations
Source: Infectious Disorders - Drug Targets Published:2023

Abstract

Background: Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is rapidly spreading. Recently, antimicrobial photodynamic therapy (aPDT) using safe and cost-effective photo-sensitizers 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 (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 hy-pericin 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 dy-namic 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 the MPro of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be con-sidered a potential SARS-CoV-2 MPro inhibitor to control COVID-19. © 2023 Bentham Science Publishers.