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Meng, X.-Y., Zhang, H.-X., Mezei, M. and Cui, M. (2012) Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery. Current Computer-Aided Drug Design, 7, 146-157.
https://doi.org/10.2174/157340911795677602

has been cited by the following article:

• 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.