Design, Synthesis, Spectroscopic, Electronic, Biological and MTT Evaluations of Flavone Compound using Density Functional Theory.

Here, we provide the synthesis process as well as theoretical and experimental research on the molecule known as 7-hydroxy-2-(3,4-dihydroxyphenyl)-3-(piperidin-4-yloxy)-4H-chromen-4-one (7THFP). Quantum mechanical calculations (QM) using several functional levels at a standard basis set have been used to calculate all QM calculations and molecular descriptors. Computational techniques were used to obtain the whole range of vibrational frequencies, IR intensity and Raman activity, all showing excellent agreement with the observed results. The molecule's electron transport characteristics were explained by Mulliken, NBO, mapped isosurface electron density and Highest Occupied Molecular Orbitals (HOMO)-Lowest Unoccupied Molecular Orbitals (LUMO) investigations. The energy difference between the molecular orbitals (MOs) has also been anticipated. The drug candidate's ADMET and Lipinski's rule of five models were used to predict its physicochemical and pharmacokinetic properties, including bioactivity score, lipophilicity and toxicity profiles. The physicochemical profiles of 7THFP indicate favorable drug-likeness, bioactivity and reduced toxicity. Subsequently, molecular docking (MD) analyses were conducted to forecast the ligand's inhibitory impact on the enzymes. The docking score estimation and in vitro analysis of the drug compound validate its anticancer activity. Lastly, the title molecule was evaluated for its proliferation and cytotoxicity effects on human MCF-7 cell lines. These investigations demonstrate that the product exhibits promising characteristics as a drug candidate and may serve as a model for further enhancement. The molecular structure, spectroscopic, electronic and biological evaluations of the 7THFP compound were calculated by using the B3LYP/6-311++G(d,p) basis set. Theoretical vibrational frequencies such as IR and Raman activities are well-suited with observed results. The investigation of the compound was found to observe the rule of five, and SwissADME predictions displayed a good applicant for pharmacokinetic activity. The MTT colorimetric assay of the 7THFP was evaluated by determining their cytotoxicity against cancer cell lines. [ABSTRACT FROM AUTHOR]