Experimental and theoretical studies of novel Schiff base based on diammino benzophenone with formyl chromone – BPAMC

•The synthesis and spectroscopic characterization of a novel Schiff base obtained from 3-formyl chromone and 3,4 diamino benzophenone.•FMO, MESP, ALIE, ELF, LOL, LIE, RDG study reveals SB's bioactivity.•Molecular docking study found that DNA-Ligand interaction is stronger.•The molecular interaction of SB with calf thymus DNA was studied in silico.•This SB molecule is a prospective therapeutic candidate, according to its ADME profile. A bioactive chromone-based Schiff base (BPAMC) has been synthesised from diammino benzophenone and formyl chromone. The structural study performed by 13C NMR and 1H NMR Spectrum validates the expected product formation. FT-IR spectrum data were compared to simulated wavenumbers using the B3LYP/6–31G* level of theory. The optical band gap between the valence and conduction bands was also measured, and DFT calculations were performed to investigate the electrostatic potential of the molecules. The reactivity characteristics were extensively studied to identify the most biological potential for DNA binding. Wavefunction-dependant properties such as ALIE, LOL, LIE, ELF, RDG, and NCI studies provided a great deal of information about electronic properties that can be used to predict a molecule's bioactivity. The AutoDock programme was used to analyse DNA binding in calf thymus DNA. In silico ADME analysis was also performed to predict important pharmacokinetic properties.