植物源驱蚊活性成分虚拟筛选及验证

doi:10.3969/j.issn.1009-7791.2026.01.003

亚热带植物科学 ›› 2026, Vol. 55 ›› Issue (1): 27-36.DOI: 10.3969/j.issn.1009-7791.2026.01.003

植物源驱蚊活性成分虚拟筛选及验证

任玄黎，周瑶，冯冬菊，吴卫，侯凯^*

(四川农业大学农学院，四川成都 611130)

收稿日期:2025-08-07 接受日期:2025-09-27 出版日期:2026-02-28 发布日期:2026-02-28
通讯作者: 侯凯
基金资助:
横断山区生态保护与特色产业培育实验室课题(HDSQ202506Y012、HDSQ202506Y007)

Virtual Screening and Activity Validation of Plant-Derived Mosquito Repellent Active Ingredients

REN Xuan-li, ZHOU Yao, FENG Dong-ju, WU Wei, HOU Kai^*

(College of Agronomy, Sichuan Agricultural University, Chengdu 611130, Sichuan China)

Received:2025-08-07 Accepted:2025-09-27 Online:2026-02-28 Published:2026-02-28
Contact: HOU Kai

摘要/Abstract

摘要： 以白纹伊蚊Aedes albopictus嗅觉受体（IR8a）为作用靶点，探究植物精油和化学驱避剂对其的作用机制，对于创制新型植物源驱蚊剂具有关键价值。为阐明不同驱避成分对伊蚊嗅觉受体的影响，该研究筛选33种植物精油主要成分及化学驱避剂（避蚊胺、拟除虫菊酯），基于AutoDock4.2和AutoDockVina平台展开分子对接虚拟筛选，并进行行为学验证。AutoDock4.2筛选显示，柏木醇（雪松醇，Cedrol，CAS 77-53-2）、广藿香醇（百秋李醇，Patchouli alcohol，CAS 5986-55-0）和山道年（Santonin，CAS 481-06-1）与IR8a结合能最低(–5.28、–5.28、–4.92 kcal·mol^-1)；AutoDockVina筛选发现，6α-羟基紫杉醇（6α-Hydroxytaxol，CAS 153212-75-0）、柏木醇和广藿香醇结合能最优（–10.1、–6.7、–6.6 kcal·mol^-1）；5 min驱避效果最佳为1% DEET和1%氯氟氰菊酯+1%广藿香醇，10 min后1% DEET+1%柏木醇效果更优；DEET与柏木醇、氯氟氰菊酯与广藿香醇两组复配均表现为协同增效。该研究进一步确证柏木醇（柏木油）、广藿香醇（广藿香油）及DEET复配成分对IR8a具有高亲和力，显示出对伊蚊的高驱避性，可作为植物源驱蚊剂候选化合物。

关键词: 生物防治, 分子对接, 虚拟筛选, 白纹伊蚊, 驱虫活性

Abstract: Investigating the mechanism by which plant essential oils and chemical repellents interact with the olfactory receptor IR8a of Aedes albopictus is of significant importance for the development of novel plant-based mosquito repellents. To clarify the effects of different repellent components on mosquito olfactory receptors, this study screened 33 plant essential oils main constituents and chemical repellents (DEET and pyrethroids). Molecular docking-based virtual screening was performed using AutoDock4.2 and AutoDockVina, followed by behavioral validation. The results showed that AutoDock 4.2 identified cedrol (CAS 77-53-2), patchouli alcohol (CAS 5986-55-0), and santonin (CAS 481-06-1) as having the lowest binding energies to IR8a (–5.28, –5.28, and –4.92 kcal·mol^-1, respectively). AutoDockVina screening revealed that 6α-hydroxytaxol (CAS 153212-75-0), cedrol, and patchouli alcohol exhibited the most favorable binding affinities (–10.1, –6.7, and –6.6 kcal·mol^-1, respectively). In behavioral assays, 1% DEET and a combination of 1% cyhalothrin +1% patchouli alcohol showed the best repellent efficacy at 5 minutes, while 1% DEET+1% cedrol performed better after 10 minutes. Synergistic effects were observed in both DEET + cedrol and cyfluthrin + patchouli alcohol combinations. In conclusion, this study further confirmed that cedrol (from cedarwood oil), patchouli alcohol (from patchouli oil), and DEET-based combinations exhibit high binding affinity to IR8a, demonstrating strong repellent activity against A. albopictus. These findings provide a pool of candidate compounds for the screening and development of plant-based mosquito repellents.

Key words: biological , control, , molecular , docking, , virtual , screening, Aedes albopictus, insect repellent activity

中图分类号:

Q946

任玄黎, 周瑶, 冯冬菊, 吴卫, 侯凯. 植物源驱蚊活性成分虚拟筛选及验证[J]. 亚热带植物科学, 2026, 55(1): 27-36.

REN Xuan-li, ZHOU Yao, FENG Dong-ju, WU Wei, HOU Kai. Virtual Screening and Activity Validation of Plant-Derived Mosquito Repellent Active Ingredients[J]. Subtropical Plant Science, 2026, 55(1): 27-36.

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植物源驱蚊活性成分虚拟筛选及验证

Virtual Screening and Activity Validation of Plant-Derived Mosquito Repellent Active Ingredients

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