Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone.

Abstract

The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone (5HTMF) were all examined using density functional theory (DFT) methods. Comparisons were made between predicted DFT theoretical vibrational wavenumbers and observed data. The chemical reactivity of 5HTMF was studied using DFT/PBEPBE approach that included frontier orbital energies, optical characteristics, and chemical descriptors. All our theoretical calculations have been done using the Gaussian 09W package. 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. The present ligand performance appears to be a promising way for anticancer agents with better efficacy. A molecular docking study of 5HTMF drug against Bcl-2 protein structures was performed by using the open-source AutoDock 4.2 and AutoDock Vina tools program packages.