{"title":"利用化学信息学方法研究 4-乙酰氨基苯硫代磺酸 s-酯的生物活性","authors":"N. A. Kopak","doi":"10.23939/ctas2023.02.076","DOIUrl":null,"url":null,"abstract":"The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4- acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.","PeriodicalId":9808,"journal":{"name":"Chemistry, Technology and Application of Substances","volume":"340 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"SEARCHING OF BIOLOGICAL ACTIVITY OF S-ESTERS 4-ACETYLAMINOBENZENETHIOSULFOACID USING METHODS OF CHEMOINFORMATICS\",\"authors\":\"N. A. Kopak\",\"doi\":\"10.23939/ctas2023.02.076\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4- acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.\",\"PeriodicalId\":9808,\"journal\":{\"name\":\"Chemistry, Technology and Application of Substances\",\"volume\":\"340 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry, Technology and Application of Substances\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.23939/ctas2023.02.076\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry, Technology and Application of Substances","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.23939/ctas2023.02.076","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
SEARCHING OF BIOLOGICAL ACTIVITY OF S-ESTERS 4-ACETYLAMINOBENZENETHIOSULFOACID USING METHODS OF CHEMOINFORMATICS
The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4- acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.
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