Experimental and computational investigation on spectroscopic characterization, molecular modeling and biological evaluation of 3, 3′, 4′7-tetrahydroxyflavone, 3, 3′, 4′7-tetrahydroxyflavone-6-methoxymethane against in A549 cells

Abstract

The Molecular structural, vibrational, frequencies electronic and potential energy distribution of 3, 3′ , 4′7-tetrahydroxyflavone and 3′, 4′7-tetrahydroxyflavone-6-methoxymethane molecules have been carried out using the techniques of FT-IR and FT-Raman spectra with the aid of computational calculations and compared with experimental calculations. The electronic properties, such as highest occupied molecular orbital and the lowest unoccupied molecular orbital energy levels, molecular electrostatic potential and atomic charges analysis were performed at above levels. The correlation graphs of observed versus calculated vibrational frequencies were plotted and density functional theory gave better wavenumber agreement than others. Molecular docking study show that the intermolecular hydrogen-bonding interactions and binding free energy of -8.4 kcal/mol and -8.1 kcal/mol between 3THDFN and 6THDFN with 1AO6 protein were reported and this study supported the in designing structure-based Human Serum Albumin (HSA) receptors may be of significant biological and pharmaceutical importance. In additional, the in vitro cytotoxicity of compounds confirms the anticancer activity against human lung cancer cell lines was assessed in 24-h tetrazoliumbromide-dye (MTT) cytotoxicity assays. Hence, the present investigations pave the way for the development of lung cancer drugs (A549).