Y. Faletrov, V. Staravoitava, H. Pozniak, V. Shkumatov
{"title":"Natural diketones as potential covalent ligands for SARS-CoV-2 proteins: an in silico docking study","authors":"Y. Faletrov, V. Staravoitava, H. Pozniak, V. Shkumatov","doi":"10.29235/1561-8331-2022-58-3-280-285","DOIUrl":null,"url":null,"abstract":"Our computer-aided protein-ligand docking test using Autodock Vina software allowed to reveal the potential of few α- and β-diketones from plants and alternative living organisms as covalent ligands for few proteins of coronavirus SARS-CoV-2 – a causative agent of COVID-19. It has been established that values for energy of binding (docking score, Ebind, kcal/mol) less than –7.5 and for distances of ligands’ carbonyl groups to side chain nitrogens of arginine residues of some coronaviral enzymes within 0.4 nm have been true for β-diketones 6-gingerdione (Pubchem code CID162952), 8-gingerdione (CID14440537), tetrahydrocurcumine (CID124072) as well as α-diketone wallitaxane E (CID132967478). The in silico revealed interactions are interesting to be verified in vitro and they point out a possibility of investigation of the compounds and related natural materials as tools for struggle against coronaviral infections.","PeriodicalId":20798,"journal":{"name":"Proceedings of the National Academy of Sciences of Belarus, Chemical Series","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of the National Academy of Sciences of Belarus, Chemical Series","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.29235/1561-8331-2022-58-3-280-285","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Chemistry","Score":null,"Total":0}
引用次数: 0
Abstract
Our computer-aided protein-ligand docking test using Autodock Vina software allowed to reveal the potential of few α- and β-diketones from plants and alternative living organisms as covalent ligands for few proteins of coronavirus SARS-CoV-2 – a causative agent of COVID-19. It has been established that values for energy of binding (docking score, Ebind, kcal/mol) less than –7.5 and for distances of ligands’ carbonyl groups to side chain nitrogens of arginine residues of some coronaviral enzymes within 0.4 nm have been true for β-diketones 6-gingerdione (Pubchem code CID162952), 8-gingerdione (CID14440537), tetrahydrocurcumine (CID124072) as well as α-diketone wallitaxane E (CID132967478). The in silico revealed interactions are interesting to be verified in vitro and they point out a possibility of investigation of the compounds and related natural materials as tools for struggle against coronaviral infections.
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