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Computer-Aid Design of Novel Sulfonamide Derivatives as EGFR Kinase Inhibitors for Cancer Treatment
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 and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria
Department of Pharmaceutical Chemistry, Institute of Pharmacy, Martin Luther University, Halle, Germany
Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria
- 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 and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria
- 4 Department of Pharmaceutical Chemistry, Institute of Pharmacy, Martin Luther University, Halle, Germany
- 5 Department of Pharmaceutical Chemistry and Drug Control, Faculty of Pharmacy, University of Aleppo, Aleppo, Syria
International Journal of Organic Chemistry·Volume 11 (2021)·Pages 171–186·Published 12 November 2021·DOI10.4236/ijoc.2021.114012
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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.
KeywordsSulfonamideAnticancerEGFR2ITYKinasesMolecular DockingMolegro Virtual DockerMVDMarvinSketch
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