Rational design and discovery of novel oxalate-like derivatives as aphid-repellent candidates based on odorant-binding protein 3
文献类型：期刊论文
| 作者 | Zhu, Ziwei2,3; Li, Jianing2,3; Liu, Chong2,3; Li, Huilin2,3; Lu, Xingxing2,3; Yang, Zhaokai2,3; Zhang, Chunrong2,3; Liu, Fengmao3; Xu, Zhijian1 ; Duan, Hongxia2,3
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| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
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| 出版日期 | 2024-04-05 |
| 卷号 | 1301页码:11 |
| ISSN号 | 0022-2860 |
| 关键词 | Odorant-binding protein Oxalate-like derivatives Rational design Repellent activity Behavioural control agents |
| DOI | 10.1016/j.molstruc.2023.137336 |
| 通讯作者 | Duan, Hongxia(hxduan@cau.edu.cn) |
| 英文摘要 | Odorant-binding protein (OBP) is a potential target for developing insect repellent agents. In this study, twelve novel oxalate-like derivatives containing an isoprene chain were designed and synthesized based on the binding cavity of Acyrthosiphon pisum OBP3 (ApisOBP3). All oxalate-like derivatives showed excellent binding affinity to ApisOBP3 (K-i = 2-10 mu M) and repellent activity against A. pisum (repellent rate: 44-62 %) and Myzus persicae (M. persicae, repellent rate: 49-66 %). Moreover, these oxalate-like derivatives were accidentally found to have good binding ability to another transport protein ApisOBP7 (K-i = 4-24 mu M). Among them, compound 5b showed good stability and was identified as the most promising compound with good binding affinity to ApisOBP3 (K-i = 2.53 mu M) and ApisOBP7 (K-i = 6.00 mu M) as well as the highest repellent rate against A. pisum and M. persicae (above 60 %). The introduction of a unique oxalate skeleton in compound 5b significantly promoted its binding to ApisOBP3 by hydrophobic and electrostatic interactions, as verified by the MM/GBSA method. This study proved the feasibility of rational design of novel aphid repellent agents targeting aphid OBPs. |
| WOS关键词 | ALARM PHEROMONE ; BIOLOGICAL-ACTIVITY ; ACCURACY ; ANALOGS |
| 资助项目 | National Natural Science Foundation[32172445] ; National Natural Science Foundation[31772207] ; National Natural Science Foundation[31972289] ; State Key Laboratory for Biology of Plant Diseases and Insect Pests[SKLOF201902] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:001166104000001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/309928]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Duan, Hongxia |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China 2.China Agr Univ, Key Lab, Natl Forestry & Grassland Adm Pest Chem Control, Beijing 100193, Peoples R China 3.China Agr Univ, Coll Sci, Innovat Ctr Pesticide Res, Dept Appl Chem, Beijing 100193, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu, Ziwei,Li, Jianing,Liu, Chong,et al. Rational design and discovery of novel oxalate-like derivatives as aphid-repellent candidates based on odorant-binding protein 3[J]. JOURNAL OF MOLECULAR STRUCTURE,2024,1301:11. |
| APA | Zhu, Ziwei.,Li, Jianing.,Liu, Chong.,Li, Huilin.,Lu, Xingxing.,...&Duan, Hongxia.(2024).Rational design and discovery of novel oxalate-like derivatives as aphid-repellent candidates based on odorant-binding protein 3.JOURNAL OF MOLECULAR STRUCTURE,1301,11. |
| MLA | Zhu, Ziwei,et al."Rational design and discovery of novel oxalate-like derivatives as aphid-repellent candidates based on odorant-binding protein 3".JOURNAL OF MOLECULAR STRUCTURE 1301(2024):11. |
入库方式： OAI收割
来源：上海药物研究所
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