Theoretical spectroscopic electronic elucidation with different solvents (IEFPCM model), biological assessment and molecular docking studies on Moroxydine-Antiviral drug agent

Abstract

The formational parameter, electron behavior, wave function, and biologic properties of moroxydine molecule are probed using the Gaussian 09 W DFT tool and basis set B3LYP/6–311++G(d,p).The optimized geometrical properties are calculated in gas. For the determination of spectroscopic, vibrational assignments of the title compound, the quantum computation is used. The energy of charge transfer and the molecular interactions are explained by NBO method. From Frontier orbital analysis, energy gap values are determined, the calculation of NLO properties such as dipole moment (μ), linear polarizability (α) and hyper polarizability (β) are done in water, DMSO, methanol and acetone. The UV–Visible spectra are explored using TD-DFT method in the solvents water, DMSO, methanol and acetone. Mullikan’s distribution of charges and the parameters Fukui function, local softness and dual descriptor of the headline compound in gas are calculated. In gas, Electrostatic potential, the wave function’s properties like electron localization function, localized orbital locator and the analysis of intermolecular interaction (NCl), reduced density gradient are determined. Furthermore, the drug likeness mechanism SwissADME is applied to reach the properties of drug likeness. Atlast, a molecular docking study is implemented to look into the title compound for its antiviral activity.