Computer-Aid Design of Novel Sulfonamide Derivatives as EGFR Kinase Inhibitors for Cancer Treatment  

作　　者：Souad Akili Djamila Ben Hadda Yasser Bitar Abdulkarim Najjar Mustapha Fawaz Chehna Souad Akili;Djamila Ben Hadda;Yasser Bitar;Abdulkarim Najjar;Mustapha Fawaz Chehna(Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria;Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, Ebla Private University, Aleppo, Syria;Department of Pharmaceutical Chemistry, Institute of Pharmacy, Martin Luther University, Halle, Germany)

机构地区：[1]Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria [2]Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, Ebla Private University, Aleppo, Syria [3]Department of Pharmaceutical Chemistry, Institute of Pharmacy, Martin Luther University, Halle, Germany

出　　处：《International Journal of Organic Chemistry》2021年第4期171-186,共16页有机化学国际期刊（英文）

摘　　要：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.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.

关 键 词：SULFONAMIDE ANTICANCER EGFR 2ITY KINASES Molecular Docking Molegro Virtual Docker MVD MarvinSketch 

分 类 号：R73[医药卫生—肿瘤]