{"title":"查尔酮衍生物作为SARS-CoV-2主要蛋白酶抑制剂的分子对接研究","authors":"Adita Silvia Fitriana, Sri Royani","doi":"10.30598//ijcr.2022.9-fit","DOIUrl":null,"url":null,"abstract":"SARS-CoV-2 main protease is a potential target for the development of AntiCOVID-19. Several chalcones have inhibitory activity against 3CLpro SARS-CoV and 3CLpro MERS-CoV. This study aims to predict the potential of chalcones in inhibiting 3CLpro SARS-CoV-2, which plays a role in the viral replication process. In silico research carried the prediction through molecular docking toward proteins with PDB ID 6LU7 and 6Y2F. Compound K27 has a docking score more negative than lopinavir. This result indicates that compound K27 is predicted to inhibit the SARS-CoV-2 replication.","PeriodicalId":13392,"journal":{"name":"Indo. J. Chem. Res.","volume":"41 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2022-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Molecular Docking Study of Chalcone Derivatives as Potential Inhibitors of SARS-CoV-2 Main Protease\",\"authors\":\"Adita Silvia Fitriana, Sri Royani\",\"doi\":\"10.30598//ijcr.2022.9-fit\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"SARS-CoV-2 main protease is a potential target for the development of AntiCOVID-19. Several chalcones have inhibitory activity against 3CLpro SARS-CoV and 3CLpro MERS-CoV. This study aims to predict the potential of chalcones in inhibiting 3CLpro SARS-CoV-2, which plays a role in the viral replication process. In silico research carried the prediction through molecular docking toward proteins with PDB ID 6LU7 and 6Y2F. Compound K27 has a docking score more negative than lopinavir. This result indicates that compound K27 is predicted to inhibit the SARS-CoV-2 replication.\",\"PeriodicalId\":13392,\"journal\":{\"name\":\"Indo. J. Chem. Res.\",\"volume\":\"41 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-01-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Indo. J. Chem. Res.\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.30598//ijcr.2022.9-fit\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Indo. J. Chem. Res.","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.30598//ijcr.2022.9-fit","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular Docking Study of Chalcone Derivatives as Potential Inhibitors of SARS-CoV-2 Main Protease
SARS-CoV-2 main protease is a potential target for the development of AntiCOVID-19. Several chalcones have inhibitory activity against 3CLpro SARS-CoV and 3CLpro MERS-CoV. This study aims to predict the potential of chalcones in inhibiting 3CLpro SARS-CoV-2, which plays a role in the viral replication process. In silico research carried the prediction through molecular docking toward proteins with PDB ID 6LU7 and 6Y2F. Compound K27 has a docking score more negative than lopinavir. This result indicates that compound K27 is predicted to inhibit the SARS-CoV-2 replication.
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