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Molecules 2010, 15(10), 7363-7377; doi:10.3390/molecules15107363

Chemometric Studies on Natural Products as Potential Inhibitors of the NADH Oxidase from Trypanosoma cruzi Using the VolSurf Approach

1 and 3,*
1 LTF, University Federal of Paraíba, Campus I, João Pessoa-PB, Brazil 2 LAPEN, Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo - USP, São Paulo, SP, 05508-900, Brazil 3 Centro de Ciências Aplicadas e Educação Campus IV - Litoral Norte, University Federal of Paraíba, Brazil
* Author to whom correspondence should be addressed.
Received: 16 September 2010 / Revised: 5 October 2010 / Accepted: 11 October 2010 / Published: 21 October 2010
(This article belongs to the Special Issue Phenolics and Polyphenolics)
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Natural products have widespread biological activities, including inhibition of mitochondrial enzyme systems. Some of these activities, for example cytotoxicity, may be the result of alteration of cellular bioenergetics. Based on previous computer-aided drug design (CADD) studies and considering reported data on structure-activity relationships (SAR), an assumption regarding the mechanism of action of natural products against parasitic infections involves the NADH-oxidase inhibition. In this study, chemometric tools, such as: Principal Component Analysis (PCA), Consensus PCA (CPCA), and partial least squares regression (PLS), were applied to a set of forty natural compounds, acting as NADH-oxidase inhibitors. The calculations were performed using the VolSurf+ program. The formalisms employed generated good exploratory and predictive results. The independent variables or descriptors having a hydrophobic profile were strongly correlated to the biological data.
Keywords: natural products; VolSurf; antichagasic agents natural products; VolSurf; antichagasic agents
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Scotti, L.; Ferreira, E.I.; Silva, M.S.; Scotti, M.T. Chemometric Studies on Natural Products as Potential Inhibitors of the NADH Oxidase from Trypanosoma cruzi Using the VolSurf Approach. Molecules 2010, 15, 7363-7377.

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