Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

• Vibrational spectra analysis of doxylamine succinate. N-H…O and C-H…O intermolecular hydrogen bonding interactions. Decrease in nonbonding electron density O is attributed to formation O-H bond. Doxylamine succinate accommodated the binding cavity SARS-CoV-2 main protease. In present work, experimental theoretical reports on electronic vibrational features (DXS) are presented. The were documented wavenumbers obtained theoretically assigned by means potential energy distribution. DXS, contacts associated with O…H/H…O Solvation free (SFE) for DXS water, methanol DMSO, ?10.67, ?10.95 ?10.61 eV/mol respectively. Interpretation electrostatic potential, localization function (ELF), localized orbital locator (LOL) as well atoms-in-molecules (AIM) also performed. Presence non-covalent interactions evident from interaction (NCI) isosurface. Molecular docking simulations used determine order investigate its activity against