Synthesis, Spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), Reactive (ELF, LOL, Fukui), Drug likeness and Molecular Docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by Experimental and Computational Methods

Abstract

The spectroscopic analysis such as FT-IR, FT-Raman, NMR and UV-Vis are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were performed using Gaussian software with DFT/ B3LYP/6-311++G(d,p) basis set. Firstly the geometrical parameters obtained by DFT are compared with the related experimental parameters. Experimental FT-IR and FT-Raman spectra of the title molecule have been acquired in the span of 4000-400 cm-1 and 4000-50 cm-1 respectively. The vibrational analysis is conducted and the assignments concerned to the observed bands are mentioned with the support of potential energy distribution (PED). The GIAO method was employed for theoretical NMR analysis and the results are compared with experimental chemical shifts. The experimental UV-Vis spectrum was obtained in DMSO solvent and compared with the theoretically computed spectrum by TD-DFT method. In addition to these studies other analyses such as NLO, NBO, FMO and MEP analysis have been conducted to understand the nature of the molecule. Electron localization function (ELF) and localized orbital locator (LOL) were performed. The drug likeness and molecular docking studies also conducted. The potency of inhibition of molecule against MPRO and PLPRO receptors has been performed using molecular docking studies.