Spectroscopic and computational characterizations, Hirshfeld surface investigations, anticancer studies and molecular docking analysis of novel NLO 3-hydroxy-3′,4′,5,7-tetramethoxyflavone

The molecular structure of the compound, spectroscopic investigations (Fourier transform infrared, FT-Raman and nuclear magnetic resonance), as well as the frontier energy level and molecular electrostatic potential (MEP) analysis of 3-hydroxy-3′,4′,5,7-tetramethoxyflavone (3H7TMFN), were all examined using density functional theory (DFT) methods. Comparisons were made between predicted DFT geometrical parameters and experimental values and also the same was performed between the theoretical vibrational wavenumbers and observed data. Chemical reactivity of 3H7TMFN was studied using DFT/PBEPBE approach that included frontier orbital energies, MEP surface map, optical characteristics and chemical descriptors. Additionally, the cytotoxic activity of the bioactive ligand was checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against cancer cell lines display positive results and the present ligand performance appears to be a promising way for anticancer agents with better efficacy.