萜类驱虫剂：DFT 和 QSAR 的联合研究。
Terpenoid mosquito repellents: a combined DFT and QSAR study.
机构信息
Department of Chemistry, University of Michigan-Flint, 303E Kearsley, Flint, MI 48502, United States.
出版信息
Bioorg Med Chem Lett. 2013 Mar 1;23(5):1245-8. doi: 10.1016/j.bmcl.2013.01.015. Epub 2013 Jan 11.
Interactions between low-toxicity terpenoid mosquito repellents and lactic acid are studied at the HF and B3LYP level. The subsequent QSAR study shows that not only the structure of repellents but also the repellent-lactic acid complexes may play an important role. It suggests that further study on interactions between repellents and characteristic compounds from human host may be required in order to understand the repelling mechanism.
在 HF 和 B3LYP 水平上研究了低毒性萜类驱蚊剂与乳酸之间的相互作用。随后的 QSAR 研究表明，不仅驱蚊剂的结构，而且驱蚊剂-乳酸复合物可能都起着重要作用。这表明，为了了解驱蚊机制，可能需要进一步研究驱蚊剂与人体宿主特征化合物之间的相互作用。
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