Author(s)

Souad Akili¹, Djamila Ben Hadda², Yasser Bitar¹, Abdulkarim Najjar³, Mustapha Fawaz Chehna^1*

¹Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria.
²Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, Ebla Private University, Aleppo, Syria.
³Department of Pharmaceutical Chemistry, Institute of Pharmacy, Martin Luther University, Halle, Germany.

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.

Sulfonamide, Anticancer, EGFR, 2ITY, Kinases, Molecular Docking, Molegro Virtual Docker, MVD, MarvinSketch

Akili, S. , Ben Hadda, D. , Bitar, Y. , Najjar, A. and Fawaz Chehna, M. (2021) Computer-Aid Design of Novel Sulfonamide Derivatives as EGFR Kinase Inhibitors for Cancer Treatment. International Journal of Organic Chemistry, 11, 171-186. doi: 10.4236/ijoc.2021.114012.