Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents

S.Al-Otaibi, Jamelah and Mary, Y. Sheena and Mary, Y. Shyma and Armaković, Sanja J. and Armaković, Stevan and Van Alsenoy, Christian and Yathirajan, H. S. (2022) Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents. Journal of Molecular Liquids, 367. p. 120583. ISSN 0167-7322

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Abstract

Experimental and theoretical investigations of a novel compound, Orphenadrinium dihydrogen citrate (ODC) are reported. Wavenumbers are assigned by means of vibrational spectroscopy. The stability in solvents was tested by adding water, DMSO, and methanol to different solvent models. The solvation energies are −21.65 (acetone), –22.49 (DMSO) and –22.76 (water) kcal/mol and are found to be good solvents for the ODC. ODC is more compact within DMSO and not compact in water and methanol in the period of 100 ns. RMSF analysis shows destabilization of the protein. MD simulations were performed to calculate the radial distribution functions to identify the most critical interactions with water molecules. MD simulations were also applied to obtain the temperature dependence of density. Analyzing the electron density between all atoms, noncovalent interactions between fragments have been identified and quantized.

Item Type:	Article
Uncontrolled Keywords:	Orphendrine, DFT, MD simulations, Solvent effects, Non-covalent interactions
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	C Swapna Library Assistant
Date Deposited:	31 Oct 2022 10:12
Last Modified:	31 Oct 2022 10:12
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17400

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