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Molecules, том 27, издание 10, номер публикации: 3350

Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs

Тип документаJournal Article
Дата публикации2022-05-23
ИздательMultidisciplinary Digital Publishing Institute (MDPI)
Название журналаMolecules
Квартиль по SCImagoQ1
Квартиль по Web of ScienceQ2
Импакт-фактор 20214.93
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Краткое описание
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.
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1. Shishkina A. V. и др. Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs // Molecules. 2022. Т. 27. № 10. С. 3350.


DO - 10.3390/molecules27103350

UR -

TI - Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs

T2 - Molecules

AU - Shishkina, Anastasia V.

AU - Ksenofontov, Alexander A.

AU - Penkov, Nikita V.

AU - Vener, Mikhail V.

PY - 2022

DA - 2022/05/23


SP - 3350

IS - 10

VL - 27

SN - 1420-3049

ER -

BibTex |


doi = {10.3390/molecules27103350},

url = {},

year = 2022,

month = {may},

publisher = {{MDPI} {AG}},

volume = {27},

number = {10},

pages = {3350},

author = {Anastasia V. Shishkina and Alexander A. Ksenofontov and Nikita V. Penkov and Mikhail V. Vener},

title = {Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs},

journal = {Molecules}


Shishkina, Anastasia V., et al. “Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs.” Molecules, vol. 27, no. 10, May 2022, p. 3350. Crossref,