植物源驱蚊活性成分虚拟筛选及验证OA

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.