Chemometric studies on natural products as potential inhibitors of the NADH oxidase from Trypanosoma cruzi using the VolSurf approach

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 rep...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2010-10, Vol.15 (10), p.7363-7377
Main Authors: Scotti, Luciana, Ferreira, Elizabeth Igne, Silva, Marcelo Sobral da, Scotti, Marcus Tullius
Format: Article
Language:English
Subjects:
Animals
antichagasic agents
Biological Products - chemistry
Biological Products - therapeutic use
Chagas disease
Chagas Disease - drug therapy
Cytotoxicity
Discriminant analysis
Enzymes
Flavonoids
Flavonoids - chemistry
Flavonoids - therapeutic use
Humans
Models, Molecular
Molecular Structure
Multienzyme Complexes - antagonists & inhibitors
NADH, NADPH Oxidoreductases - antagonists & inhibitors
Natural products
Pharmaceuticals
Principal components analysis
Protozoa
Protozoan Proteins - antagonists & inhibitors
Quantitative Structure-Activity Relationship
Trypanosoma cruzi - enzymology
VolSurf
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules15107363