Abstract
In the present work, the experimental and theoretical reports on electronic and vibrational features of doxylamine succinate (DXS) are presented. The vibrational spectra were documented and wavenumbers were obtained theoretically assigned by means of potential energy distribution. In DXS, N-H center dot center dot center dot O and CH center dot center dot center dot O intermolecular hydrogen bonding contacts are associated with O center dot center dot center dot H/H center dot center dot center dot O interactions. Solvation free energy (SFE) for DXS in water, methanol and DMSO, are -10.67, -10.95 and -10.61 eV/mol respectively. Interpretation of electrostatic potential, electron localization function (ELF), localized orbital locator (LOL) as well as atoms-in-molecules (AIM) analysis is also performed. Presence of non-covalent interactions is evident from the non-covalent interaction (NCI) isosurface. Molecular docking and simulations were used to determine the binding energy of DXS in order to investigate its potential activity against the SARS-CoV-2 protease. (C) 2022 Elsevier B.V. All rights reserved.