植物保护领域新型活性成分的计算机辅助设计

V. Rastija
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引用次数: 0

摘要

生产对环境和毒理学上可接受的高特异性植保产品的需求日益增长。新活性成分的计算机辅助分子设计在开发植物保护产品方面大有用武之地,可以避免这一漫长而昂贵的过程。计算设计未来的化合物及其合成、评估其对土壤中有害和有益生物的效力,以及在分子水平上详细研究其作用机制,是植物保护产品开发过程中漫长而昂贵的初始阶段。本文综述了定量结构-活性关系(QSAR)研究、分子对接和 "杀虫性 "计算的最新进展。研究获得了噻唑啉和香豆素衍生物、香豆素席夫碱和香豆素-1,2,4-三唑对植物病原真菌抗真菌活性的 QSAR 模型。分子对接研究表明,氟化吡唑醛的抗真菌活性与抑制蛋白酶 K 有关,香豆素基席夫碱与抑制内切葡聚糖酶和果胶酶有关,香豆素和 1,2,4- 三唑的混合物与抑制甾醇 14α-demethylase 有关,3-gydroxycoumarin chitin synthase 有关,而 γ-thionins 与真菌膜分子有很强的结合力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Computer-Aided Design of Novel Active Components in Plant Protection
The production demands highly specific environmentally and toxicologically acceptable plant protection products are increasing. Computer-aided molecular design of new active components has a great deal in developing plant protection products to avoid that long-lasting and expensive process. Computational design of future compounds and their synthesis, evaluation of their effectiveness on harmful and beneficial organisms in the soil, as well as detailed research mechanism of action at the molecular level, represents an initial stage in the long-lasting and expensive process of plant protection products. In this paper, the recent advances in quantitative structure-activity relationship (QSAR) studies, molecular docking, and calculation of “Pesticidelikeness properties “, as well, have been reviewed. QSAR models for antifungal activities against phytopathological fungi were obtained for the thiazoline and coumarine derivatives, coumarinyl Schiff bases, and coumarin-1,2,4-triazoles. A molecular docking study revealed that antifungal activities of fluorinated pyrazole aldehydes are related to the inhibition of proteinase K, coumarinyl Schiff bases with endoglucanase and pectinase, hybrids of coumarins and 1,2,4-triazoles with sterol 14α-demethylase inhibition, 3-gydroxycoumarin chitin synthase, while γ-thionins strongly binds to fungal membrane moieties.
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