Souad Akili, Djamila Ben Hadda, Yasser Bitar, A. Najjar, M. Fawaz Chehna
{"title":"Computer-Aid Design of Novel Sulfonamide Derivatives as EGFR Kinase Inhibitors for Cancer Treatment","authors":"Souad Akili, Djamila Ben Hadda, Yasser Bitar, A. Najjar, M. Fawaz Chehna","doi":"10.4236/ijoc.2021.114012","DOIUrl":null,"url":null,"abstract":"Several novel sulfonamide-derivatives were designed and studied their physicochemical properties to develop novel kinase inhibitors. Therefore, molecular docking was performed for the designed compounds against epidermal growth factor receptor (PDB ID: 2ITY) to identify new drug candidates for treating cancer. Binding free energy was calculated by Molegro virtual docker (MVD) to select the most promising hits. The corresponding docking score values into EGFR of 4b gave the best energy docking −128.819 Kcal/mol. The identified hits can serve as starting points for further chemical synthesis and optimization to develop new potent anticancer agents.","PeriodicalId":64796,"journal":{"name":"有机化学国际期刊(英文)","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"有机化学国际期刊(英文)","FirstCategoryId":"1089","ListUrlMain":"https://doi.org/10.4236/ijoc.2021.114012","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
Several novel sulfonamide-derivatives were designed and studied their physicochemical properties to develop novel kinase inhibitors. Therefore, molecular docking was performed for the designed compounds against epidermal growth factor receptor (PDB ID: 2ITY) to identify new drug candidates for treating cancer. Binding free energy was calculated by Molegro virtual docker (MVD) to select the most promising hits. The corresponding docking score values into EGFR of 4b gave the best energy docking −128.819 Kcal/mol. The identified hits can serve as starting points for further chemical synthesis and optimization to develop new potent anticancer agents.