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

The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR), as well as the frontier energy level and 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 performed between the theoretical vibrational wavenumbers and observed data. Chemical reactivity of 3H7TMFN was studied using DFT/PBEPBE approach that included frontier orbital energies, molecular electrostatic potential (MEP) surface map, optical characteristics and chemical descriptors. In addition, the HOMO-LUMO bandgap energy was measured in order to better understand the structural characteristics of the title compound. Besides, the cytotoxic activity of the bioactive ligand was examined 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.