TITLE:
Computer-Aid Design of Novel Sulfonamide Derivatives as EGFR Kinase Inhibitors for Cancer Treatment
AUTHORS:
Souad Akili, Djamila Ben Hadda, Yasser Bitar, Abdulkarim Najjar, Mustapha Fawaz Chehna
KEYWORDS:
Sulfonamide, Anticancer, EGFR, 2ITY, Kinases, Molecular Docking, Molegro Virtual Docker, MVD, MarvinSketch
JOURNAL NAME:
International Journal of Organic Chemistry,
Vol.11 No.4,
November
12,
2021
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.