A molecular modeling study on the interaction between beta-cyclodextrin and synthetic pyretroids

被引：22

作者：

Manunza, B

Deiana, S

Pintore, M

Delogu, G

Gessa, C

机构：

[1] CNR,IST APPLICAZ TECN CHIM AVANZATE PROBLEMI AGROBIOL,I-07100 SASSARI,ITALY

[2] IST CHIM AGR,I-40127 BOLOGNA,ITALY

来源：

CARBOHYDRATE RESEARCH | 1997年 / 300卷 / 01期

关键词：

cyclodextrin; pyrethroid; molecular dynamics; inclusion complexes;

D O I：

10.1016/S0008-6215(97)00028-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The interaction between four cycloprothrin derivatives and beta-cyclodextrin was investigated by means of molecular dynamics. Several in vacuo trajectories were calculated for each system imposing a 1:1 stoichiometry. Moreover, for one particular guest-host couple, the 1:2 guest-host ratio was investigated. We also took into account the influence of the solvent and of the temperature. The results account for the formation of adducts which are stable at room temperature. The formation of the adduct involves the phenyl groups of the guest molecules which mainly interact with the hydrophobic cavity of the host by van der Waals forces. (C) 1997 Elsevier Science Ltd.

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收藏

页码：89 / 93

页数：5

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