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Chemometric Studies on Potential Larvicidal Compounds Against Aedes Aegypti

Authors :
Marcus Tullius Scotti
Sandra L Santos
Francisco Jaime Bezerra Mendonça Junior
Sócrates Cabral de Holanda Cavalcanti
Luciana Scotti
Viviane Barros Silva
Source :
Medicinal Chemistry. 10:201-210
Publication Year :
2014
Publisher :
Bentham Science Publishers Ltd., 2014.

Abstract

The mosquito Aedes aegypti (Diptera, Culicidae) is the vector of yellow and dengue fever. 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 fifty five active compounds against Ae. aegypti larvae, which includes terpenes, cyclic alcohols, phenolic compounds, and their synthetic derivatives. The calculations were performed using the VolSurf+ program. CPCA analysis suggests that the higher weight blocks of descriptors were SIZE/SHAPE, DRY, and H2O. The PCA was generated with 48 descriptors selected from the previous blocks. The scores plot showed good separation between more and less potent compounds. The first two PCs accounted for over 60% of the data variance. The best model obtained in PLS, after validation leave-one-out, exhibited q(2) = 0.679 and r(2) = 0.714. External prediction model was R(2) = 0.623. The independent variables having a hydrophobic profile were strongly correlated to the biological data. The interaction maps generated with the GRID force field showed that the most active compounds exhibit more interaction with the DRY probe.

Details

ISSN :
15734064
Volume :
10
Database :
OpenAIRE
Journal :
Medicinal Chemistry
Accession number :
edsair.doi.dedup.....f32afee9f92b82e26a4d3964dffc912f
Full Text :
https://doi.org/10.2174/15734064113099990005