ARS | Publication request: QSAR STUDY OF MOSQUITO REPELLENTS USING CODESSA PRO

Submitted to: Bioorganic and Medicinal Chemistry Letters
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: November 28, 2005
Publication Date: February 20, 2006
Repository URL: http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TF9-4J9N0NX-1&_user=2139813&_coverDate=04%2F15%2F2006&_rdoc=53&_fmt=full&_orig=browse&_srch=doc-info(%23toc%235221%232006%23999839991%23618306%23FLA%23display%23Volume)&_cdi=5221&_sort=d&_docanchor=&view=c&_ct=55&_acct=C000054276&_version=1&_urlVersion=0&_userid=2139813&md5=27d88d9c024d35848726e42f09df95bb
Citation: Katritzky, A.R., Dobchev, D.A., Tulp, I., Karelson, M., Carlson, D.A. 2006. Qsar study of mosquito repellents using codessa pro. Bioorganic and Medicinal Chemistry Letters. 16:1, 2306-2311.

Interpretive Summary: Chemical repellents are materials that affect insects and other organisms by disrupting their natural behavior of blood seeking through biting of humans and animals. Repellents are the first line of defense that can readily be used for this purpose. A scientist at the USDA, ARS, Center for Medical, Agricultural and Veterinary Entomology, Gainesville, Florida, has participated in a group effort using advanced computer software for quantitative structure-activity relationship studies called QSAR. This modelling study built predictive multilinear models for protection time based on 31 known chemical repellents. The models are discussed from these chemical and physical points of view and suggestions are proposed for the factors influencing the repellent quality desired. Thus, the models can be used as the first step for discovering and testing of novel repellents.

Technical Abstract: Protection times provided by 31 synthetic repellents against Aedes aegypti mosquitoes were correlated with the chemical structures of these repellents using Codessa Pro software. Two statistically significant quantitative models with R2 values of ca 0.80 are presented and discussed.