Synthesis of Isatin Monohydrazone, Spectroscopic Analysis, DFT Studies, and Molecular Docking Applications to MCF-7 Cell Line

In this study, 3-hydrazinoindolin-2-one (S), an isatin monohydrazone compound, was synthesized. Spectroscopic (IR and 1H-NMR) analyses were performed for the synthesized isatin monohydrazone compound. To compare the experimental spectroscopic data obtained, isatin was optimized at B3LYP/6-31G(d,p). The calculated data were found to be compatible with the experimental data obtained for structural analysis. Contour diagrams and MEP maps were also obtained to identify the electrophilic and nucleophilic attack sites of the synthesis compound. To evaluate their compatibility with biomolecular system, the synthesized compounds were fused with target protein representing MCF-7 cell line. The PDB ID of the synthesized compound: 1M17 and 3HY3 were calculated as -5.70 and -5.73 kcal/mol with the target proteins, respectively. Based on the obtained molecular docking parameters, it was determined to be suitable for anti-cancer applications