A New Molecular Structure and Computational Analyses: DFT Studies, NLO Properties, ADMET Predictions, Biological Targets, and Docking Experiments

Abstract

In this study, synthesis, characterization, optical, and in silico medicinal properties of a Schiff base compound, 4-((4,5-difluoro-2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ol, were reported. X-ray, FTIR, and UV-vis spectra, including computational and experimental data, were used to characterize the Schiff base molecule. Pharmacophore analysis of the molecular structure was performed to investigate the active interaction centers that can interact with macromolecular biological targets. Since the synthesized Schiff base is not centrosymmetric, the NLO material potential was evaluated using the DFT approach, and it showed higher NLO efficacy compared to the reference molecule urea. Potential biological targets of the title compound were investigated using a web server (LigTMap). Top twelve candidate targets, including transferase, hydrolase, and kinase targets, were identified. According to the docking scores, the most potent target of the title compound was determined as vascular endothelial growth factor receptor 2 (PDB: 3VO3).