Thermodynamics and molecular insight in guest–host complexes of fluoroquinolones with β-cyclodextrin derivatives, as revealed by ATR-FTIR spectroscopy and molecular modeling experimentsстатья

Статья опубликована в высокорейтинговом журнале

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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 17 октября 2017 г.

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1. Полный текст 10.10072Fs00216-017-0590-5.pdf 2,1 МБ 30 августа 2017 [i.m.deygen]

[1] Thermodynamics and molecular insight in guest–host complexes of fluoroquinolones with β-cyclodextrin derivatives, as revealed by atr-ftir spectroscopy and molecular modeling experiments / I. Le-Deygen, A. Skuredina, I. Uporov, E. Kudryashova // Analytical and Bioanalytical Chemistry. — 2017. — P. 1–12. β-Сyclodextrin (CD) is a perspective class of ex-cipients used in pharmaceutical formulations to enhance sol-ubility, bioavailability, and pharmacokinetics of various poor-ly soluble drugs, forming a non-covalent guest–host complex.However, the development of such formulations is usually avery laborious and time-consuming process due to lack ofappropriate analytical tools to direc tly track and study thedetailed molecular mechanism of such complex formation.Here, using guest–host complexes of fluoroquinolones (FQ)with CDs, as an example, we demonstrate the utility of ATR-FTIR to determine the thermodynamic stability, as well asstructural features associated with complex formation, includ-ing involvement of certain functional groups. Furthermore,varying the CD’s side groups, we were able to tailor theCD’s geometry and binding surface to make FQ–CD interac-tions strong enough to potentially affect its pharmacokineticsand justify development of a new sustained-release drug for-mulation (dissociation constant decreased from 5 * 10−3M to10−5M). 3D molecular modeling with energy optimizationsupports the findings and conclusions made on the basis ofATR-FTIR data analysis and explains the observed differencein dissociation constants. [ DOI ]

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