A new binding mode for ecdysteroid analog tebufenozide as a multitargeted IGR with chitinase

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Abstract

Tebufenozide, an efficient insect growth regulator (IGR) against lepidopteran pests, presents a novel mode of action with minimal non-target impact. By competing with ecdysteroids for ecdysone receptor (EcR) binding, it regulates insect growth precisely. This study explores tebufenozide's potential as a multitarget IGR, targeting both EcR and Ostrinia furnacalis chitinase I (OfChtI). The inhibitory activity against OfChtI is comparable to that of substrates (GlcNAc)5, with an IC50 of 45.77 ​μM. Our computational findings indicate that tebufenozide binds at the subsite −1 to +1 of OfChtI through various interactions. Notably, tebufenozide establishes a pi-pi interaction with the flipped sidechain of Trp107, enabling tebufenozide to deeply penetrate into the S1 pocket, thereby obstructing substrate binding to OfChtI. These insights highlight the potency of multitarget strategies, laying the groundwork for innovative IGR designs that offer comprehensive pest management solutions.

Abstract Image

蜕皮激素类似物特丁苯并噻与甲壳素酶多靶点 IGR 的新结合模式
特丁苯酰菌胺是一种高效的昆虫生长调节剂(IGR),可防治鳞翅目害虫,其作用模式新颖,对非目标影响最小。通过与蜕皮激素竞争蜕皮激素受体(EcR)的结合,它可以精确地调节昆虫的生长。本研究探讨了特丁苯并噻唑作为多靶点 IGR 的潜力,它同时针对 EcR 和 Ostrinia furnacalis 几丁质酶 I(OfChtI)。它对 OfChtI 的抑制活性与底物(GlcNAc)5 相当,IC50 为 45.77 μM。我们的计算结果表明,特丁福诺嗪通过各种相互作用与 OfChtI 的位点 -1 至 +1 结合。值得注意的是,特丁福诺嗪与Trp107的翻转侧链建立了pi-pi相互作用,使特丁福诺嗪能够深入S1口袋,从而阻碍底物与OfChtI结合。这些见解凸显了多靶标策略的功效,为提供全面虫害管理解决方案的创新 IGR 设计奠定了基础。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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