In Silico Drug Design, Molecular Docking, Synthesis and Characterization of 2-Phenyl Indole Derivatives

The main aim of this research is to design and synthesize a scaffold of 2-phenyl indole derivatives and evaluate their anti-cancer activity against selected target protein EGFR Kinase protein (PDB ID: 3POZ) through various techniques, such as chemical synthesis, characterization, and in-silico modelling. The study aims to discover and evaluate novel compounds that could potentially be developed into effective anticancer drugs. The designed scaffolds were docked against EGFR kinase using Schrodinger suit software.  4 -(2-phenyl-1H indol- 1-yl) benzoic acid is synthesized by reaction between 2-Phenyl indole and para-amino benzoic acid. 2-Phenyl indole reacts with thioglycolic acid to yield [(2 -phenyl-4H-indol-4- yl) sulfanyl] acetic acid. The synthesized lead molecules were characterized by means of FTIR, Mass spectroscopic techniques. The molecule n4PI exhibited strong binding affinity with EGFR Kinase protein (PDB ID: 3POZ) with binding energy of -7 kcal/mol and thus turned out to be the most active 2-Phenyl indole derivative against EGFR Kinase protein. The synthesis of the novel 2 -phenyl indole derivatives was successful, and the compounds were characterized to confirm their chemical structures and purities.