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

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

1
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2
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1 and 3,*
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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Abstract

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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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