Celangulin V is a novel botanical insecticide with significant bioactivity and a unique molecular target, but its complex polyol ester structure hinders its broader application in agriculture. To discover new analogues of celangulin V with a simpler structure and enhanced biological activities, we initiated a research project aimed at simplifying its structure and assessing insecticidal efficacy. In this study, a series of novel 1-tetralone derivatives were designed via a structure-based rational design approach and synthesized by a facile method. The biological activities of the target compounds were determined against Mythimna separata (M. separata), Plutella xylostella, and Rhopalosiphum padi. The results revealed that most of the synthesized compounds exhibited superior activities compared to celangulin V. Remarkably, the insecticidal activity of compound 6.16 demonstrated 102-fold greater stomach toxicity than celangulin V against M. separata. In addition, certain compounds showed significant contact toxicity against M. separata, a finding not reported previously in the structural optimization studies of celangulin V. Molecular docking analysis illustrated that the binding pocket of compound 6.16 with the H subunit of V-ATPase was the same as celangulin V. This study presents novel insights into the structural optimization of botanical pesticides.

中文翻译：

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苦皮藤素 V 的深入结构简化：设计、合成和生物活性


苦皮藤素V是一种新型植物源杀虫剂，具有显着的生物活性和独特的分子靶点，但其复杂的多元醇酯结构阻碍了其在农业中的更广泛应用。为了发现结构更简单、生物活性更强的苦皮藤素V类似物，我们启动了一项旨在简化其结构并评估其杀虫功效的研究项目。在本研究中，通过基于结构的理性设计方法设计了一系列新型1-四氢萘酮衍生物，并通过简便的方法合成。测定了目标化合物针对粘虫 (M. separata)、小菜蛾和小菜蛾的生物活性。结果表明，与苦皮藤素V相比，大多数合成的化合物表现出更优异的活性。值得注意的是，化合物6.16的杀虫活性比苦皮藤素V对M. separata的胃毒性高102倍。此外，某些化合物对M. separata表现出显着的接触毒性，这一发现在之前的苦皮藤素V结构优化研究中未曾报道过。分子对接分析表明，化合物6.16与V-ATPase H亚基的结合口袋是相同的这项研究为植物源农药的结构优化提供了新的见解。