Conformational Equilibria of Bicalutamide: A Study Based on One-Dimensional Selective Nuclear Overhauser Effect Experiments

被引：0
|
作者：
Mololina, A. A. [1 ]
Sobornova, V. V. [1 ]
Krestyaninov, M. A. [1 ]
Belov, K. V. [1 ]
Khodov, I. A. [1 ]
机构：
[1] Russian Acad Sci, GA Krestov Inst Solut Chem, Ivanovo 153045, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 98卷 / 14期
基金：
俄罗斯科学基金会;
关键词：
bicalutamide; NMR; pharmaceutical compounds; conformers; spatial structure; ANDROGEN DEPRIVATION THERAPY; SPATIAL STRUCTURE; ANTIANDROGEN MONOTHERAPY; PROSTATE-CANCER; NOE; POLYMORPHISM; NILUTAMIDE; ORCHIECTOMY; CASTRATION; FLUTAMIDE;
D O I：
10.1134/S0036024424703138
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this study, we conducted a comprehensive spectral analysis of the spatial structure of the anticancer drug compound bicalutamide, marketed under the trade name Casodex (R), using a combination of one- and two-dimensional NMR spectroscopy methods in a deuterated dimethyl sulfoxide environment. The data from selective nuclear Overhauser effect experiments and quantum chemical calculations, performed within the framework of density functional theory, allowed us to quantitatively assess the conformer group fractions of the compound in deuterated dimethyl sulfoxide.
引用
收藏
页码：3530 / 3537
页数：8
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