Open Access

European Journal of Pharmaceutical Sciences

, volume 65 , pages 65-73

Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy

Ilya A. Khodov ^{1, 2}

Sergey Efimov ³

V V Klochkov ³

G A Alper ⁴

Luís A. E. Batista de Carvalho ⁵

Hide authors affiliations Show authors affiliations: 5 affiliations

G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Akademicheskaya st. 1, Ivanovo 153045, Russia |

Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, Kazan 420008, Russia |

Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, Kazan 420008, Russia. |

⁴

G. A. Krestov Institute of Solution Chemistry , Russian Academy of Sciences , Akademicheskaya St. 1 , Ivanovo , 153045 , Russia. |

⁵

Molecular Physical Chemistry R&D Unit, University of Coimbra, Coimbra 3004-535, Portugal. |

Publication type: Journal Article

Publication date: 2014-12-01

Elsevier

European Journal of Pharmaceutical Sciences

scimago Q1

wos Q1

SJR: 0.827

CiteScore: 9.1

Impact factor: 4.7

ISSN: 09280987, 18790720

DOI: 10.1016/j.ejps.2014.08.005

Copy DOI

PubMed ID: 25220492

Pharmaceutical Science

Abstract

Solution of an anti-inflammatory drug ibuprofen ((RS)-2-(4-isobutylphenyl) propionic acid) in chloroform was studied by nuclear magnetic resonance spectroscopy. A set of 2D NOESY spectra was analyzed in order to obtain atom-atom distances. Since ibuprofen is known to exist as an ensemble of different conformations, these distances are averaged over the ensemble. To compare experimental and calculated distances, three models of averaging were concerned. Our data allowed to determine the dominant conformers of ibuprofen dissolved in chloroform. The population of conformers in the saturated solution leads to a certain crystal morphology formed within the nucleation process. Observed and calculated (13)C chemical shifts (at the DFT/B3LYP/6-311+G(2d,p) level) were in good agreement.

Found

24 citations

Khodov Ilya

🥼 🤝

DSc in Physics and Mathematics

100 publications, 1 258 citations, 410 reviews

h-index: 21

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

N.N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

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Belov Konstantin

🤝

PhD in Chemistry

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h-index: 12

G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

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Krestianinov Mikhail

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Dyshin Alexey

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G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

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Sobornova Valentina

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Ivlev Dmitry

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h-index: 8

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Kalikin Nikolai

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National Research University Higher School of Economics

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Ivanovo State University

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Budkov Yury

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National Research University Higher School of Economics

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A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

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Churakov Andrei

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h-index: 37

Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences

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Drozd Ksenia

PhD in Chemistry

36 publications, 696 citations

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1 citation

Voronin Alexander

🤝

PhD in Chemistry

54 publications, 1 237 citations, 18 reviews

h-index: 23

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Research interests

Computational chemistry

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Development of drug candidates and leaders

Non-valent interactions

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1 citation

Ksenofontov Alexander

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Gamov George

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DSc in Chemistry

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Ivanovo State University of Chemistry and Technology

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Coordination Chemistry

Physical Chemistry

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Zavalishin Maksim

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h-index: 12

Ivanovo State University of Chemistry and Technology

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Berezin Mikhail

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Antina Elena

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Research interests

Active Pharma Ingredients

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1 citation

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G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Ivanovo State University

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GOST Copy

Khodov I. A. et al. Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy // European Journal of Pharmaceutical Sciences. 2014. Vol. 65. pp. 65-73.

GOST all authors (up to 50) Copy

Khodov I. A., Efimov S., Klochkov V. V., Alper G. A., Batista de Carvalho L. A. E. Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy // European Journal of Pharmaceutical Sciences. 2014. Vol. 65. pp. 65-73.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.ejps.2014.08.005

UR - https://doi.org/10.1016/j.ejps.2014.08.005

TI - Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy

T2 - European Journal of Pharmaceutical Sciences

AU - Khodov, Ilya A.

AU - Efimov, Sergey

AU - Klochkov, V V

AU - Alper, G A

AU - Batista de Carvalho, Luís A. E.

PY - 2014

DA - 2014/12/01

PB - Elsevier

SP - 65-73

VL - 65

PMID - 25220492

SN - 0928-0987

SN - 1879-0720

ER -

BibTex

Cite this

BibTex (up to 50 authors) Copy

@article{2014_Khodov,

author = {Ilya A. Khodov and Sergey Efimov and V V Klochkov and G A Alper and Luís A. E. Batista de Carvalho},

title = {Determination of preferred conformations of ibuprofen in chloroform by 2D NOE spectroscopy},

journal = {European Journal of Pharmaceutical Sciences},

year = {2014},

volume = {65},

publisher = {Elsevier},

month = {dec},

url = {https://doi.org/10.1016/j.ejps.2014.08.005},

pages = {65--73},

doi = {10.1016/j.ejps.2014.08.005}

}

Publisher

Elsevier

Journal

European Journal of Pharmaceutical Sciences

scimago Q1

wos Q1

SJR

0.827

CiteScore

9.1

Impact factor

4.7

ISSN

09280987 (Print)

18790720 (Electronic)

Labs

UNU Fluid Spectrum

Profiles

Ilya Anatolyevich Khodov