{"title":"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","authors":"Maryam Pourhajibagher, Abbas Bahador","doi":"10.2174/1871526522666220901164329","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>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.</p><p><strong>Objective: </strong>This in silico study aimed to investigate the potential of aPDT against SARS-CoV-2 main protease (M<sup>Pro</sup>).</p><p><strong>Methods: </strong>In this study, to evaluate possible inhibitors of SARS-CoV-2 during aPDT, a computational model of the SARS-CoV-2 M<sup>Pro</sup> was constructed in complex with emodin, resveratrol, pterin, and hypericin as the natural photosensitizers.</p><p><strong>Results: </strong>According to the molecular docking analysis of protein-ligand complexes, emodin and resveratrol with a high affinity for SARS-CoV-2 M<sup>Pro</sup> 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<sup>Pro</sup> and inhibitor complexes.</p><p><strong>Conclusion: </strong>As the results showed, emodin, resveratrol, and pterin could efficiently interact with the M<sup>Pro</sup> of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be considered a potential SARS-CoV-2 M<sup>Pro</sup> inhibitor to control COVID-19.</p>","PeriodicalId":13678,"journal":{"name":"Infectious disorders drug targets","volume":"23 2","pages":"e010922208438"},"PeriodicalIF":0.0000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"Molecular Docking Study of Potential Antimicrobial Photodynamic Therapy as a Potent Inhibitor of SARS-CoV-2 Main Protease: An <i>In silico</i> Insight.\",\"authors\":\"Maryam Pourhajibagher, Abbas Bahador\",\"doi\":\"10.2174/1871526522666220901164329\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background: </strong>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.</p><p><strong>Objective: </strong>This in silico study aimed to investigate the potential of aPDT against SARS-CoV-2 main protease (M<sup>Pro</sup>).</p><p><strong>Methods: </strong>In this study, to evaluate possible inhibitors of SARS-CoV-2 during aPDT, a computational model of the SARS-CoV-2 M<sup>Pro</sup> was constructed in complex with emodin, resveratrol, pterin, and hypericin as the natural photosensitizers.</p><p><strong>Results: </strong>According to the molecular docking analysis of protein-ligand complexes, emodin and resveratrol with a high affinity for SARS-CoV-2 M<sup>Pro</sup> 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<sup>Pro</sup> and inhibitor complexes.</p><p><strong>Conclusion: </strong>As the results showed, emodin, resveratrol, and pterin could efficiently interact with the M<sup>Pro</sup> of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be considered a potential SARS-CoV-2 M<sup>Pro</sup> inhibitor to control COVID-19.</p>\",\"PeriodicalId\":13678,\"journal\":{\"name\":\"Infectious disorders drug targets\",\"volume\":\"23 2\",\"pages\":\"e010922208438\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Infectious disorders drug targets\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2174/1871526522666220901164329\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Pharmacology, Toxicology and Pharmaceutics\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Infectious disorders drug targets","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/1871526522666220901164329","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}
Molecular Docking Study of Potential Antimicrobial Photodynamic Therapy as a Potent Inhibitor of SARS-CoV-2 Main Protease: An In silico 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 (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 the MPro of SARS CoV-2. It can be concluded that aPDT using these natural photosensitizers may be considered a potential SARS-CoV-2 MPro inhibitor to control COVID-19.
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.
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