Synthesis, Optimization, and Evaluation of Glycosylated Naphthalimide Derivatives as Efficient and Selective Insect beta-N-Acetylhexosaminidase OfHex1 Inhibitors

文献类型： 外文期刊

第一作者： Dong, Lili

作者： Dong, Lili;Wu, Renjie;Lu, Huizhe;Zhang, Jianjun;Chen, Wei;Yang, Qing

作者机构：

关键词： glycosylated naphthalimids; beta-N-acetylhexosaminidase; OfHex1; inhibitors; molecular docking; MD simulations

期刊名称：JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY （ 影响因子：5.279； 五年影响因子：5.269 ）

ISSN： 0021-8561

年卷期： 2019 年 67 卷 22 期

页码：

收录情况： SCI

摘要： Insect chitinolytic beta-N-acetylhexosaminidase OfHex1, from the agricultural pest Ostrinia furnacalis (Guenee), is considered as a potential target for green pesticide design. In this study, rational molecular design and optimization led to the synthesis of compounds 15r (K-i = 5.3 mu M) and 15y (K-i = 2.7 mu M) that had superior activity against OfHex1 than previously reported lead compounds. Both compounds 15r and 15y had high selectivity toward OfHex1 over human beta-N-acetylhexosaminidase B (HsHexB) and human O-GlcNAcase (hOGA). In addition, to investigate the basis for the potency of glycosylated naphthalimides against OfHex1, molecular docking and molecular dynamics simulations were performed to study possible binding modes. Furthermore, the in vivo biological activity of target compounds with efficient OfHex1 inhibitory potency was assayed against Myzus persicae, Plutella xylostella, and O. furnacalis. This present work indicates that glycosylated naphthalimides can be further developed as potential pest control and management agents targeting OfHex1.

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