As a type of bioactivators originated from plants, terpenoid mosquito repellent is highly effective, safe, and eco-friendly. But the mechanism how this chemical protects mammal from mosquito biting still remains controversial after decades of research. In this study, structure of four attractants (L-lactic acid, ammonia, S-1-octen-3-ol, formic acid), twenty-two terpenoid mosquito repellents, and the complexes of those attractants and repellents were built and optimized by GAUSSIAN software. Results show that molecular association between terpenoid repellents and attractants exists. Quantitative structure-activity relationship research, accomplished by CODESSA software, applied heuristic approach to screen descriptors from more than 1000 descriptors to build the QSAR model. All descriptors were calculated from AMPAC and CODESSA software. The optimal QSAR shows the importance of descriptors from complexes between terpenoid repellents and attractants. It may supply some chemical insight in revealing the repelling mechanism of mosquito repellent.

How molecular interactions between terpenoid mosquito repellents and attractants may affect repellency?

245th National Meeting (2013)

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