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 q2 = 0.679 and r2 = 0.714. External prediction model was R2 =
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.
Aedes aegypti, chemometry, CPCA, descriptors, PLS, VolSurf.
State University of Paraíba, Biological Science Department, Laboratory of Synthesis and Drug Delivery, 58070-450, Joao Pessoa, PB, Brazil.