Theoretical comparison between structural and dynamical features of Dolastatins 11 and 12 antineoplastic depsipeptides

被引：2

作者：

Alcaro, S

Marino, T

Ortuso, F

Russo, N ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, Italy

[2] Univ Calabria, Ctr Calcolo Alte Prestazioni Elaborazioni Paralle, I-87030 Arcavacata Di Rende, Italy

[3] Univ Calabria, Distribuite Ctr Eccellenza, I-87030 Arcavacata Di Rende, Italy

[4] Univ Magna Graecia Catanzaro, Dipartimento Sci Farmacobiol, I-88021 Catanzaro, Italy

来源：

SAR AND QSAR IN ENVIRONMENTAL RESEARCH | 2003年 / 14卷 / 5-6期

关键词：

F-actine; Dolastatins; molecular dynamics; unusual aminoacids; GRID;

D O I：

10.1080/10629360310001624042

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular mechanics (MM) and dynamics (MD) calculations in vacuo and in water have been performed for the natural cyclodepsipeptides Dolastatins 11 and 12 isolated from the sea hare Dolabella auricularia. The analysis of the MD trajectories for the two systems can give useful insight on the backbone structural features, side-chain and peptide-water interactions as well as on the inter- and intra-molecular hydrogen bonds. A comparison between the selected and analysed lowest energy isomers shows the different conformational behaviour of the compounds. Finally, with the aim to ascertain a structure-activity relationship for the two peptides, the interactions of both Dolastatins with water, generic hydrophobic environment, magnesium and calcium ions have been investigated by means of the GRID program.

引用

页码：475 / 484

页数：10

共 31 条

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