Experimental and Theoretical Investigation of Inclusion Complexes of β-Cyclodextrin with Fingolimod

被引：3

作者：

Garibyan, A. A. ^{[1
]}

Delyagina, E. S. ^{[1
,2
]}

Antipova, M. L. ^{[1
]}

Odintsova, E. G. ^{[1
]}

Petrenko, V. E. ^{[1
]}

Terekhova, I. V. ^{[1
]}

机构：

[1] Russian Acad Sci, GA Krestov Inst Chem Solut, Ivanovo 153045, Russia

[2] Ivanovo State Univ, Ivanovo 153025, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 97卷 / 03期

关键词：

cyclodextrin; fingolimod; complexation; solubilization; MULTIPLE; SIMULATIONS; DYNAMICS; FTY720;

D O I：

10.1134/S0036024423030135

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：

The solubilizing effect of beta-cyclodextrin on fingolimod, a new generation immunosuppressant, is studied for the first time. A possible 20x increase in the solubility of fingolimod due to the penetration of the hydrophobic fragment of the drug molecule into the macrocyclic cavity of the cyclodextrin is shown. Data driven H-1 NMR spectroscopy and computer modeling suggest the configuration of the resulting inclusion complexes. The constant of the complex's stability and its energy of complexation are calculated, and the formation of hydrogen bonds between fingolimod and beta-cyclodextrin is considered.

引用

页码：469 / 476

页数：8

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