Author
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Tsikolia, Maia |
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Bernier, Ulrich |
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Agramonte, Natasha |
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Clark, Gary |
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Linthicum, Kenneth - Ken |
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KATRITZKY, ALAN - University Of Florida |
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SLAVOV, SVETOSLAV - University Of Florida |
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HALL, C. - University Of Florida |
Submitted to: Meeting Abstract
Publication Type: Abstract Only Publication Acceptance Date: 3/20/2011 Publication Date: N/A Citation: N/A Interpretive Summary: N/A. Technical Abstract: New compounds and classes of compounds are needed to protect deployed military personnel from diseases transmitted by medically important arthropods. Historically, the synthetic insecticides and repellents have been effective tools for mosquito control. To develop new synthetic insecticides and repellents, a combinatorial approach was applied which involved modeling and synthesis of compounds followed by laboratory bioassays using human volunteers. The initial data for compounds used in models were extracted from the 30,000 compound USDA archives. From these data Quantitative Structure Activity Relationship (QSAR) models were developed and used to predict novel insecticide structures. Repellent models were based on 200 acylpiperidines and 167 carboxamides as the training and validation sets. From this, predicted novel acylpiperidines and carboxamides were synthesized and some had a repellency duration up to 5 times as long as N,N-diethyl-3-methylbenzamide (DEET). Another model was developed based on larger dataset that contained 1410 compounds. From this model, 4 novel compounds with minimum effective dosage (MED) similar to or better than DEET were discovered. Additional models using datasets of “house fly residual,” “house fly contact” and “malaria mosquito insecticides” data have been developed, leading to the discovery of 7 efficacious insecticides. This presentation will cover the QSAR modeling approaches along with the results of screening and toxicological testing. |