Open Access
Molecules, volume 27, issue 10, pages 3350
Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs
Publication type: Journal Article
Publication date: 2022-05-23
PubMed ID:
35630826
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Abstract
Self-assembly of organic ions in aqueous solutions is a hot topic at the present time, and substances that are well-soluble in water are usually studied. In this work, aqueous solutions of sodium diclofenac are investigated, which, like most medicinal compounds, is poorly soluble in water. Classical MD modeling of an aqueous solution of diclofenac sodium showed equilibrium between the hydrated anion and the hydrated dimer of the diclofenac anion. The assignment and interpretation of the bands in the UV, NIR, and IR spectra are based on DFT calculations in the discrete-continuum approximation. It has been shown that the combined use of spectroscopic methods in various frequency ranges with classical MD simulations and DFT calculations provides valuable information on the association processes of medical compounds in aqueous solutions. Additionally, such a combined application of experimental and calculation methods allowed us to put forward a hypothesis about the mechanism of the effect of diclofenac sodium in high dilutions on a solution of diclofenac sodium.
Citations by journals
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
2 publications, 33.33%
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Physics of Wave Phenomena
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Physics of Wave Phenomena
1 publication, 16.67%
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Symmetry
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Symmetry
1 publication, 16.67%
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Applied Sciences (Switzerland)
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Applied Sciences (Switzerland)
1 publication, 16.67%
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Fine Chemical Technologies
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Fine Chemical Technologies
1 publication, 16.67%
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Citations by publishers
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4
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
4 publications, 66.67%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 16.67%
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RTU MIREA
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RTU MIREA
1 publication, 16.67%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Shishkina A. V. et al. Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs // Molecules. 2022. Vol. 27. No. 10. p. 3350.
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Shishkina A. V., Ksenofontov A. A., Penkov N., Vener M. V. Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs // Molecules. 2022. Vol. 27. No. 10. p. 3350.
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TY - JOUR
DO - 10.3390/molecules27103350
UR - https://doi.org/10.3390%2Fmolecules27103350
TI - Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs
T2 - Molecules
AU - Shishkina, Anastasia V
AU - Penkov, Nikita V.
AU - Ksenofontov, Alexander A
AU - Vener, Mikhail V.
PY - 2022
DA - 2022/05/23 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 3350
IS - 10
VL - 27
PMID - 35630826
SN - 1420-3049
ER -
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@article{2022_Shishkina,
author = {Anastasia V Shishkina and Nikita V. Penkov and Alexander A Ksenofontov and Mikhail V. Vener},
title = {Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs},
journal = {Molecules},
year = {2022},
volume = {27},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {may},
url = {https://doi.org/10.3390%2Fmolecules27103350},
number = {10},
pages = {3350},
doi = {10.3390/molecules27103350}
}
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Shishkina, Anastasia V., et al. “Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs.” Molecules, vol. 27, no. 10, May. 2022, p. 3350. https://doi.org/10.3390%2Fmolecules27103350.