Inclusion Complexation of Praziquantel and β-Cyclodextrin, Combined Molecular Mechanic and Monte Carlo Simulation

被引：8

作者：

Mota, Gunar V. S. ^{[1
]}

de Oliveira, Carlos Xavier ^{[2
]}

Neto, Antonio M. J. C. ^{[2
]}

Paranhos Costa, Fabio Luiz ^{[3
]}

机构：

[1] Fed Univ Para, Fac Nat Sci, ICEN, UFPA, BR-66075110 Belem, PA, Brazil

[2] Fed Univ Para, Fac Phys, ICEN, UFPA, BR-66075110 Belem, PA, Brazil

[3] Univ Fed Rio de Janeiro, Nucleo Pesquisa Prod Nat, BR-21949900 Rio de Janeiro, RJ, Brazil

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2012年 / 9卷 / 08期

关键词：

Praziquantel; beta-Cyclodextrin; Molecular Mechanic; Monte Carlo; CHEMISTRY;

D O I：

10.1166/jctn.2012.2148

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Schistosomiasis is an infectious disease caused by parasitic worms. Large doses are necessary to achieve adequate concentrations at the destination due to low solubility of praziquantel. We use Monte Carlo simulations to generate structures of the water that will act as a solvent around praziquantel molecule with aim to study the formation of the solvation shells of the molecule after complexation into cyclodextrin. In this work it had shown an increased of the water number around praziquantel/beta-cyclodextrin complexes in relation isolated praziquantel molecule. This increase of the water number is due to hydrophilic effect of the cyclodextrin molecule.

引用

页码：1090 / 1095

页数：6

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