Investigation of the complexation of (+)-catechin by b-cyclodextrin by a combination of NMR, microcalorimetry and molecular modeling techniques

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00009078" target="_blank" >RIV/00216224:14310/03:00009078 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Investigation of the complexation of (+)-catechin by b-cyclodextrin by a combination of NMR, microcalorimetry and molecular modeling techniques

Original language description

(+)-Catechin is a polyphenolic compound of natural origin that presents anti-oxidant properties of interest for therapeutics or cosmetics uses. Preliminary studies on inclusion into cyclodextrin cavities yielded contradictory results both for the quantitative (a nity constant) and qualitative description of the interaction. By a combination of several experimental and theoretical methods, the present study resolved the previous ambiguities about the interaction between (+)-catechin and b-cyclodextrin. Thermodynamic data measured by isothermal titration calorimetry demonstrate that the binding is enthalpy driven. Excellent agreement has been obtained for the measurement of the association constant by NMR and microcalorimetry. The several docking modes obtained by systematic docking studies have been compared to intermolecular contacts measured by NMR and the overall geometry of the complex can be proposed.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2003

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Organic and Biomolecular Chemistry

ISSN

1477-0520

e-ISSN

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Volume of the periodical

1

Issue of the periodical within the volume

14

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

6

Pages from-to

2590-2595

UT code for WoS article

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EID of the result in the Scopus database

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