Molecular modeling of β-cyclodextrin inclusion complexes with pharmaceutical compounds

被引：7

作者：

Alcaro, S ^{[1
]}

Battaglia, D ^{[1
]}

Ortuso, F ^{[1
]}

机构：

[1] Magna Graecia Univ Catanzaro, Dipartimento Sci Farmacobiol, Drug Design Lab, Complesso Nini Barbieri, I-88021 Roccelletta Di Borgia, CZ, Italy

来源：

ARKIVOC | 2004年

关键词：

beta-cyclodextrin; host-guest interaction; docking; molecular modeling;

D O I：

10.3998/ark.5550190.0005.511

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Ten molecularly diverse compounds, selected on the basis of the standard free energy of complexation with beta-cyclodextrin, have been used as training set of molecular docking experiments. After the conformational search of each compound the Molecular Interaction Evaluation ( MOLINE) program has been adopted to generate the inclusion geometries. The recognition process has been thermodynamically evaluated by the computational method, theoretical and experimental free energies of complexation have been compared obtaining an high correlation (r(2) > 0.9). A statistical and graphical analysis of the binding inclusion geometries completed the work.

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页码：107 / 117

页数：11

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