In silico models for predicting vector control chemicals targeting Aedes aegypti

• Published in: SAR and QSAR in environmental research Vol. 25; no. 10; pp. 805 - 835
• Main Authors: Devillers, J., Lagneau, C., Lattes, A., Garrigues, J.C., Clémenté, M.M., Yébakima, A.
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis 03.10.2014
• Subjects: adulticide; Aedes - drug effects; Aedes - physiology; Aedes aegypti; Alphavirus; Animals; Chemical Sciences; Computer Simulation; homology modelling; Insect Vectors - drug effects; Insect Vectors - physiology; Insecticides - chemistry; Insecticides - pharmacology; larvicide; QSAR; Quantitative Structure-Activity Relationship; homology modelling; Aedes aegypti; adulticide; QSAR; larvicide
• ISSN: 1062-936X; 1029-046X
• DOI: 10.1080/1062936X.2014.958291

Human arboviral diseases have emerged or re-emerged in numerous countries worldwide due to a number of factors including the lack of progress in vaccine development, lack of drugs, insecticide resistance in mosquitoes, climate changes, societal behaviours, and economical constraints. Thus, Aedes aegypti is the main vector of the yellow fever and dengue fever flaviviruses and is also responsible for several recent outbreaks of the chikungunya alphavirus. As for the other mosquito species, the A. aegypti control relies heavily on the use of insecticides. However, because of increasing resistance to the different families of insecticides, reduction of Aedes populations is becoming increasingly difficult. Despite the unquestionable utility of insecticides in fighting mosquito populations, there are very few new insecticides developed and commercialized for vector control. This is because the high cost of the discovery of an insecticide is not counterbalanced by the 'low profitability' of the vector control market. Fortunately, the use of quantitative structure-activity relationship (QSAR) modelling allows the reduction of time and cost in the discovery of new chemical structures potentially active against mosquitoes. In this context, the goal of the present study was to review all the existing QSAR models on A. aegypti. The homology and pharmacophore models were also reviewed. Specific attention was paid to show the variety of targets investigated in Aedes in relation to the physiology and ecology of the mosquito as well as the diversity of the chemical structures which have been proposed, encompassing man-made and natural substances.