Three-dimensional structure of Plasmodium falciparum Ca2+-ATPase(PfATP6) and docking of artemisinin derivatives to PfATP6

被引：59

作者：

Jung, M ^{[1
]}

Kim, H

Nam, KY

No, KT

机构：

[1] Yonsei Univ, Dept Chem, Seoul 120749, South Korea

[2] Yonsei Univ, Res Inst Bioinformat & Mol Design, Seoul 120749, South Korea

[3] Yonsei Univ, Dept Biotechnol, Seoul 120749, South Korea

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2005年 / 15卷 / 12期

关键词：

PfATP6; docking; artemisinin;

D O I：

10.1016/j.bmcl.2005.04.041

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Construction of the 3D structure of PfATP6 by homology modeling and docking simulation of artemisinin derivatives to this protein model are reported. Docking and consequent LUDI scores show good relation with in vitro antimalarial activities. The main binding source of artemisinins to the PfATP6 is hydrophobic interaction and biologically important peroxide bonds were exposed to outside of the binding pocket. This study suggests binding of artemisinin to PfATP6 precedes activation of peroxide bond by Fe2+ species. (c) 2005 Elsevier Ltd. All rights reserved.

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收藏

页码：2994 / 2997

页数：4

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