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.

引用

页码：2994 / 2997

页数：4

共 21 条

[1] Structure-activity relationships of the antimalarial agent artemisinin. 7. Direct modification of (+)-artemisinin and in vivo antimalarial screening of new, potential preclinical antimalarial candidates [J].

Avery, MA ;

Alvim-Gaston, M ;

Vroman, JA ;

Wu, B ;

Ager, A ;

Peters, W ;

Robinson, BL ;

Charman, W .

JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (19) :4321-4335

[2] Structure-activity relationships of the antimalarial agent artemisinin. 8. Design, synthesis, and CoMFA studies toward the development of artemisinin-based drugs against leishmaniasis and malaria [J].

Avery, MA ;

Muraleedharan, KM ;

Desai, PV ;

Bandyopadhyaya, AK ;

Furtado, MM ;

Tekwani, BL .

JOURNAL OF MEDICINAL CHEMISTRY, 2003, 46 (20) :4244-4258

[3]

BOHM HJ, 1992, J COMPUT AID MOL DES, V6, P61, DOI 10.1007/bf00124387

[4] Artemisinins target the SERCA of Plasmodium falciparum [J].

Eckstein-Ludwig, U ;

Webb, RJ ;

van Goethem, IDA ;

East, JM ;

Lee, AG ;

Kimura, M ;

O'Neill, PM ;

Bray, PG ;

Ward, SA ;

Krishna, S .

NATURE, 2003, 424 (6951) :957-961

[5] Genome sequence of the human malaria parasite Plasmodium falciparum [J].

Gardner, MJ ;

Hall, N ;

Fung, E ;

White, O ;

Berriman, M ;

Hyman, RW ;

Carlton, JM ;

Pain, A ;

Nelson, KE ;

Bowman, S ;

Paulsen, IT ;

James, K ;

Eisen, JA ;

Rutherford, K ;

Salzberg, SL ;

Craig, A ;

Kyes, S ;

Chan, MS ;

Nene, V ;

Shallom, SJ ;

Suh, B ;

Peterson, J ;

Angiuoli, S ;

Pertea, M ;

Allen, J ;

Selengut, J ;

Haft, D ;

Mather, MW ;

Vaidya, AB ;

Martin, DMA ;

Fairlamb, AH ;

Fraunholz, MJ ;

Roos, DS ;

Ralph, SA ;

McFadden, GI ;

Cummings, LM ;

Subramanian, GM ;

Mungall, C ;

Venter, JC ;

Carucci, DJ ;

Hoffman, SL ;

Newbold, C ;

Davis, RW ;

Fraser, CM ;

Barrell, B .

NATURE, 2002, 419 (6906) :498-511

[6] Highly antimalaria-active artemisinin derivatives: Biological activity does not correlate with chemical reactivity [J].

Haynes, RK ;

Ho, WY ;

Chan, HW ;

Fugmann, B ;

Stetter, J ;

Croft, SL ;

Vivas, L ;

Peters, W ;

Robinson, BL .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43 (11) :1381-1385

[7]

JEFFORD CW, 1997, ADV DRUG RES, V29, P272

[8] Antitumor activity of novel deoxoartemisinin monomers, dimers, and trimer [J].

Jung, M ;

Lee, S ;

Ham, J ;

Lee, K ;

Kim, H ;

Kim, SK .

JOURNAL OF MEDICINAL CHEMISTRY, 2003, 46 (06) :987-994

[9] CoMFA of artemisinin derivatives: Effect of location and size of lattice [J].

Jung, M ;

Kim, H .

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2001, 11 (15) :2041-2044

[10]

Jung M., 1994, CURR MED CHEM, V1, P35

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