Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one

The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR) and the frontier energy level analysis of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H), have been all examined using density functional theory (DFT) methods. Comparisons are 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 DMP3H has been studied using DFT/PBEPBE approach that includes frontier orbital energies, optical characteristics and chemical descriptors. Additionally, the cytotoxic activity of the bioactive ligand has been 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.

Automated summary

The molecular structure, spectroscopic properties, and energy levels of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H) were investigated using density functional theory (DFT) methods. Comparisons between theoretical calculations and experimental results were made for geometrical parameters and vibrational wavenumbers. The chemical reactivity of DMP3H was studied using the DFT/PBEPBE approach. In vitro testing against cancer cell lines showed promising results, indicating that DMP3H could be a potential anticancer agent.