PMID- 23676010
OWN - NLM
STAT- MEDLINE
DCOM- 20141124
LR  - 20191027
IS  - 1875-6638 (Electronic)
IS  - 1573-4064 (Linking)
VI  - 10
IP  - 2
DP  - 2014 Mar
TI  - Chemometric studies on potential larvicidal compounds against Aedes aegypti.
PG  - 201-10
AB  - 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.
FAU - Scotti, Luciana
AU  - Scotti L
FAU - Scotti, Marcus Tullius
AU  - Scotti MT
FAU - Silva, Viviane Barros
AU  - Silva VB
FAU - Santos, Sandra Regina Lima
AU  - Santos SR
FAU - Cavalcanti, Socrates C H
AU  - Cavalcanti SC
FAU - Mendonca, Francisco J B Jr
AU  - Mendonca FJ Jr
AD  - State University of Paraiba, Biological Science Department, Laboratory of 
      Synthesis and Drug Delivery, 58070-450, Joao Pessoa, PB, Brazil. 
      luciana.scotti@gmail.com.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - Netherlands
TA  - Med Chem
JT  - Medicinal chemistry (Shariqah (United Arab Emirates))
JID - 101240303
RN  - 0 (Insecticides)
SB  - IM
MH  - *Aedes
MH  - Animals
MH  - Dose-Response Relationship, Drug
MH  - Insecticides/chemical synthesis/*chemistry/*pharmacology
MH  - Larva/drug effects
MH  - Least-Squares Analysis
MH  - Models, Molecular
MH  - Molecular Structure
MH  - *Mosquito Control
MH  - Principal Component Analysis
MH  - Structure-Activity Relationship
EDAT- 2013/05/17 06:00
MHDA- 2014/12/15 06:00
CRDT- 2013/05/17 06:00
PHST- 2012/12/28 00:00 [received]
PHST- 2013/05/08 00:00 [revised]
PHST- 2013/05/08 00:00 [accepted]
PHST- 2013/05/17 06:00 [entrez]
PHST- 2013/05/17 06:00 [pubmed]
PHST- 2014/12/15 06:00 [medline]
AID - MC-EPUB-20130513-2 [pii]
AID - 10.2174/15734064113099990005 [doi]
PST - ppublish
SO  - Med Chem. 2014 Mar;10(2):201-10. doi: 10.2174/15734064113099990005.