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Chemometric Studies on Potential Larvicidal Compounds Against Aedes Aegypti
- 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.
- Subjects :
- Models, Molecular
Insecticides
Principal Component Analysis
Mosquito Control
Chromatography
Dose-Response Relationship, Drug
Molecular Structure
Synthetic derivatives
biology
Chemistry
Stereochemistry
Aedes aegypti
biology.organism_classification
Terpene
Structure-Activity Relationship
Aedes
Larva
Drug Discovery
Principal component analysis
Partial least squares regression
Animals
Least-Squares Analysis
Subjects
Details
- ISSN :
- 15734064
- Volume :
- 10
- Database :
- OpenAIRE
- Journal :
- Medicinal Chemistry
- Accession number :
- edsair.doi.dedup.....f32afee9f92b82e26a4d3964dffc912f
- Full Text :
- https://doi.org/10.2174/15734064113099990005