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 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.
Keywords: Aedes aegypti, chemometry, CPCA, descriptors, PLS, VolSurf.
Medicinal Chemistry
Title:Chemometric Studies on Potential Larvicidal Compounds Against Aedes Aegypti
Volume: 10 Issue: 2
Author(s): Luciana Scotti, Marcus Tullius Scotti, Viviane Barros Silva, Sandra Regina Lima Santos, Sócrates C.H. Cavalcanti and Francisco J.B. Mendonca Junior
Affiliation:
Keywords: Aedes aegypti, chemometry, CPCA, descriptors, PLS, VolSurf.
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 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.
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Cite this article as:
Scotti Luciana, Scotti Tullius Marcus, Silva Barros Viviane, Santos Regina Lima Sandra, Cavalcanti C.H. Sócrates and Junior J.B. Mendonca Francisco, Chemometric Studies on Potential Larvicidal Compounds Against Aedes Aegypti, Medicinal Chemistry 2014; 10 (2) . https://dx.doi.org/10.2174/15734064113099990005
DOI https://dx.doi.org/10.2174/15734064113099990005 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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