A Combined Theoretical and QSAR Study of Mosquito Repellents
A group of terpenoid mosquito repellents has been synthesized and shows the promising repellent capabilities from the preliminary bioassay, compared to the widely-used commercial product, N,N-diethyl-3-methylbenzamide (DEET) or N,N-diethyl-m-toluamide (DETA). The subsequent QSAR studies were performed to summarize statistically important descriptors, which may supply the guidance to the future experimental work. However, the repellent mechanism cannot be elucidated by the QSAR study only. Previous studies imply that the pure repellent, for example, DEET, may act as an attractant instead. It implies that the repellent may have to work closely with some characteristic compounds from human being skin and then prevent mosquitoes from detecting the host. In this study, the possible intermolecular interactions between terpenoid repellents and L-lactic acid, a major compound released by human being skin were calculated at the Hartree Fork level and the importance of such interactions and the effect on their repellent capabilities were also investigated.
Jie SONG Zong-de WANG Jin-zhu CHEN Xue-mei LIU Qiu-xiang LUO WANG Wei-hong DONG Chuan-fu WANG Wei Alexander Findlater
Department of Chemistry and Biochemistry, University of Michigan-Flint, Flint, MI 48502 College of Forestry, Jiangxi Agricultural University, Nanchang 330045, China
国际会议
南京
英文
692-699
2010-10-22（万方平台首次上网日期，不代表论文的发表时间）