Title: Structural studies of PNP from Toxoplasma gondii

Authors: Ana Luiza Vivan, Rafael A. Caceres, Luiz Augusto Basso, Diogenes Santiago Santos, Walter F. de Azevedo Jr.

Addresses: Genetics and Molecular Biology, Federal University of Rio Grande do Sul, Av. Bento Goncalves, 9500, Porto Alegre, RS, 91501-970 Brazil. ' Faculdade de Biociencias, Pontifical Catholic University of Rio Grande do Sul, Av. Ipiranga, 6681, Porto Alegre, RS, 90619-900, Brazil. ' Centro de Pesquisas em Biologia Molecular e Funcional, Instituto de Pesquisas Biomedicas, Pontifical Catholic University of Rio Grande do Sul, Av. Ipiranga, 681, Porto Alegre, RS, 90619-900, Brazil. ' Centro de Pesquisas em Biologia Molecular e Funcional, Instituto de Pesquisas Biomedicas, Pontifical Catholic University of Rio Grande do Sul, Av. Ipiranga, 681, Porto Alegre, RS, 90619-900, Brazil. ' Faculdade de Biociencias, Pontifical Catholic University of Rio Grande do Sul, Av. Ipiranga, 6681, Porto Alegre, RS, 90619-900, Brazil

Abstract: Toxoplasmosis is a chronic infection that affects approximately 30% of the human population and is caused by Toxoplasma gondii. Determination of the three dimensional structure of PNP from T. gondii could provide new insights into the purine binding site and sub-strate binding, and could be used for future rational design of new drugs against toxoplasmosis. This work describes the molecular model for three dimensional structure of PNP from T.gondii using, as a template, PNP from Plasmodium falciparum. Molecular dynamics showed that this model is stable during a trajectory of 3 ns.

Keywords: PNP; purine nucleoside phosphorylase; Toxoplasma gondii; molecular modelling; molecular dynamics; toxoplasmosis; bioinformatics; purine binding sites; substrate binding; drug design; Plasmodium falciparum.

DOI: 10.1504/IJBRA.2009.024095

International Journal of Bioinformatics Research and Applications, 2009 Vol.5 No.2, pp.154 - 162

Available online: 25 Mar 2009 *

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