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

Q3 Pharmacology, Toxicology and Pharmaceutics

Infectious disorders drug targets Pub Date : 2023-01-01 DOI:10.2174/1871526522666220901164329

Maryam Pourhajibagher, Abbas Bahador

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引用次数: 4

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 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^Pro).

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

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

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潜在抗菌光动力疗法作为SARS-CoV-2主要蛋白酶有效抑制剂的分子对接研究

背景:严重急性呼吸综合征-冠状病毒-2 (SARS-CoV-2)正在迅速传播。近年来，使用安全且具有成本效益的光敏剂的抗菌光动力疗法(aPDT)已被介绍为根除微生物感染的一种有价值的治疗方法。目的:探讨aPDT对SARS-CoV-2主蛋白酶(MPro)的抑制作用。方法:本研究以大黄素、白藜芦醇、蝶呤素和金丝桃素为天然光敏剂，构建了SARS-CoV-2 MPro复合物的计算模型，以评估aPDT期间可能的SARS-CoV-2抑制剂。结果:根据蛋白配体复合物的分子对接分析，对SARS-CoV-2 MPro具有高亲和力的大黄素和白藜芦醇的结合亲和力分别为-7.65和-6.81 kcal/mol。所有配体效率小于0.3的天然光敏剂都符合Lipinski’s, Veber’s和Pfizer’s的所有标准，金丝金丝素除外。此外，分子动力学模拟结果证实了SARS-CoV-2 MPro及其抑制剂复合物的稳定性。结论:大黄素、白藜芦醇和蝶呤素能有效地与SARS CoV-2的MPro相互作用。综上所述，使用这些天然光敏剂的aPDT可能被认为是一种潜在的SARS-CoV-2 MPro抑制剂来控制COVID-19。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Infectious disorders drug targets Pharmacology, Toxicology and Pharmaceutics-Pharmacology

CiteScore

3.10

自引率

0.00%

发文量

123

期刊介绍： Infectious Disorders - Drug Targets aims to cover all the latest and outstanding developments on the medicinal chemistry, pharmacology, molecular biology, genomics and biochemistry of contemporary molecular targets involved in infectious disorders e.g. disease specific proteins, receptors, enzymes, genes. Each issue of the journal contains a series of timely in-depth reviews written by leaders in the field covering a range of current topics on drug targets involved in infectious disorders. As the discovery, identification, characterization and validation of novel human drug targets for anti-infective drug discovery continues to grow, this journal will be essential reading for all pharmaceutical scientists involved in drug discovery and development.