丁香酚酯衍生物:合成、杀虫活性及计算研究

ECSOC-25 Pub Date : 2021-11-14 DOI:10.3390/ecsoc-25-11787
J. Coelho, Tatiana F. Vieira, R. Pereira, David M. Pereira, E. M. Castanheira, A. Fortes, S. Sousa, M. J. Fernandes, M. Gonçalves
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引用次数: 1

摘要

丁香酚分子的特定结构修饰可以同时提高生物活性并减少相应类似物的副作用。通过两种不同的实验方法进行了丁香酚的酯化反应,并随后将其中一种酯转化为相应的氧环烷。然后评估获得的所有衍生物对Sf9 (Spodoptera frugiperda)细胞活力的影响。此外,采用基于结构的反向虚拟筛选方案来鉴定与所观察到的杀虫活性相关的潜在蛋白质。获得的令人鼓舞的结果允许建立初步的构效关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Eugenol Ester Derivatives: Synthesis, Insecticidal Activity and Computational Studies
: Specific structural modifications in eugenol molecule can simultaneously improve the biological activity and reduce side effects of the respective analogues. The esterification of eugenol by two different experimental procedures, and subsequently conversion of one of the esters into the corresponding oxirane was carried out. All derivatives obtained were then evaluated for their effect on the viability of Sf9 ( Spodoptera frugiperda ), cells. In addition, a structured-based inverted virtual screening protocol was employed to identify the potential proteins associated to the observed insecticidal activity. The encouraging results obtained allowed to establish a preliminary structure-activity relationship.
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