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

Al-Otaibi, Jamelah S. and Sheena Maryand, Y. and Acharjee, Nivedita and Balachandar, S. and Yathirajan, H. S. (2022) Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations. Journal of Molecular Liquids, 361. p. 119609. ISSN 0167-7322

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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…O and C-H…O intermolecular hydrogen bonding contacts are associated with O…H/H…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.

Item Type:	Article
Uncontrolled Keywords:	Doxylamine succinate: DFT, Docking, MD simulation, Wavefunction reactivity analysis
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	C Swapna Library Assistant
Date Deposited:	22 Jun 2022 05:46
Last Modified:	22 Jun 2022 05:46
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17362

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