Structural, spectral elucidation, wavefunctional properties, natural bond orbitals, and molecular docking analysis of synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone: protease kinase inhibitor

Abstract

In this present work, structural, spectral, and electronic properties of newly synthesized 1-phenyl-3(4-methoxyphenyl)-2-propenone compounds are examined by making the use of the density functional theory Gaussian 16 W tool. Optimized structural parameters, topological properties (Electron localization function and Localized orbital locators) are investigated in the aqueous phase. Experimental spectroscopic (Fourier transform infrared spectroscopy and Fourier transform Raman spectroscopy) investigation and quantum chemical analysis are performed on the title compound. Non-covalent interaction analysis is performed in different solutions. Bandgap energies are calculated from molecular orbital energies in various solvent atmospheres. Electrophilic site strength of headline compound is identified and analyzed from molecular electrostatic potential surface and Mulliken atomic charges analysis in different polar and non-polar liquids. Experimental and theoretical chemical shift values are recorded and predicted in a nonpolar solvent by Nuclear magnetic resonance spectral investigation. Hyperconjucative interactions are studied from the natural bond orbitals method. Drug likeness and mol inspiration properties are calculated. Moreover, a Molecular docking study is performed with breast cancer and anti-malarial receptors.