title: Terpenoid mosquito repellents: a combined DFT and QSAR study.
abstract: 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.
authors: Department of Chemistry, University of Michigan-Flint, 303E Kearsley, Flint, MI 48502, United States. jiesong@umich.edu
authors: Jie
authors: J
authors: Song
authors: Zongde
authors: Z
authors: Wang
authors: Alexander
authors: A
authors: Findlater
authors: Zhaojiu
authors: Z
authors: Han
authors: Zhikuan
authors: Z
authors: Jiang
authors: Jinzhu
authors: J
authors: Chen
authors: Weiqing
authors: W
authors: Zheng
authors: Sarah
authors: S
authors: Hyde
mesh_terms: D000818:Animals; D003671:DEET / Q000737:chemistry; D006801:Humans; D007302:Insect Repellents / Q000737:chemistry*; D019344:Lactic Acid / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013729:Terpenes / Q000737:chemistry*
chemical_list: D007302:Insect Repellents; D013729:Terpenes; D003671:DEET; D019344:Lactic Acid