Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations.
NMR
NOESY
bicalutamide
conformer populations
spatial structure
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
28 Jul 2024
28 Jul 2024
Historique:
received:
21
06
2024
revised:
25
07
2024
accepted:
25
07
2024
medline:
10
8
2024
pubmed:
10
8
2024
entrez:
10
8
2024
Statut:
epublish
Résumé
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 (CDCl
Identifiants
pubmed: 39125824
pii: ijms25158254
doi: 10.3390/ijms25158254
pii:
doi:
Substances chimiques
Anilides
0
bicalutamide
A0Z3NAU9DP
Tosyl Compounds
0
Solvents
0
Nitriles
0
Solutions
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Russian Science Foundation
ID : 24-23-00318