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Using Classic and Quantum Parameters to Determine Monoterpenoids\u27 Insecticidal Quantitative Structure-Activity Relationships

机译:使用经典和量子参数确定单萜类化合物\ u27杀虫剂的定量构效关系

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摘要

Monoterpenoids are naturally occurring plant compounds that have been shown to have toxicity to insects. Quantitative structure-activity relationships (QSAR)s were developed for monoterpenoids and their derivatives. Monoterpenoid phenols and alcohols (thymol, carvacrol, carveol, and geraniol) and their ester derivatives were examined to determine the structural features of the molecules that are essential for their toxicity to house flies. Using a variety of classical and quantum parameters, we found that electronic properties within each monoterpenoid group showed a high correlation with house fly toxicity.
机译:单萜类化合物是天然存在的植物化合物,已显示对昆虫具有毒性。建立了单萜及其衍生物的定量构效关系(QSAR)。检查了单萜类酚和醇(百里香酚,香芹酚,香芹酚和香叶醇)及其酯衍生物,以确定其对家蝇毒性至关重要的分子的结构特征。使用各种经典参数和量子参数,我们发现每个单萜类化合物内的电子性质都与家蝇毒性高度相关。

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