Conformational analysis of arbidol in supercritical carbon Dioxide: Insights into 'opened' and 'closed' conformer groups

Belov, Konstantin V.; Dyshin, Alexey A.; Khodov, Ilya A.

doi:10.1016/j.molliq.2024.124074

Journal of Molecular Liquids

2024

DOI: 10.1016/j.molliq.2024.124074

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Conformational analysis of arbidol in supercritical carbon Dioxide: Insights into 'opened' and 'closed' conformer groups

Konstantin V. Belov,

Alexey A. Dyshin,

Ilya A. Khodov

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2024

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Cited by 2 publications

References 101 publications

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Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

Sobornova,

Mulloyarova,

Belov

et al. 2024

Phys. Chem. Chem. Phys.

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Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

Sobornova,

Mulloyarova,

Belov

et al. 2024

Phys. Chem. Chem. Phys.

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Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations

Sobornova,

Belov,

Krestyaninov

et al. 2024

IJMS

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The study presents a thorough and detailed analysis of bicalutamide’s structural and conformational properties. Quantum chemical calculations were employed to explore the conformational properties of the molecule, identifying significant energy differences between conformers. Analysis revealed that hydrogen bonds stabilise the conformers, with notable variations in torsion angles. Conformers were classified into ‘closed’ and ‘open’ types based on the relative orientation of the cyclic fragments. NOE spectroscopy in different solvents (CDCl3 and DMSO-d6) was used to study the conformational preferences of the molecule. NOESY experiments provided the predominance of ‘closed’ conformers in non-polar solvents and a significant presence of ‘open’ conformers in polar solvents. The proportions of open conformers were 22.7 ± 3.7% in CDCl3 and 59.8 ± 6.2% in DMSO-d6, while closed conformers accounted for 77.3 ± 3.7% and 40.2 ± 6.2%, respectively. This comprehensive study underscores the solvent environment’s impact on its structural behaviour. The findings significantly contribute to a deeper understanding of conformational dynamics, stimulating further exploration in drug development.

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Conformational analysis of arbidol in supercritical carbon Dioxide: Insights into 'opened' and 'closed' conformer groups

Cited by 2 publications

References 101 publications

Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies

Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations

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