In silico screening for safe and potent essential oils against mosquito neural targets

Mosquito-borne diseases remain a major global health challenge, highlighting the need for eco-friendly alternatives to conventional chemical insecticides. This study aimed to evaluate a tiered in silico screening framework to prioritize plant-derived essential oils as potential sustainable mosquito control agents.

A large-scale virtual screening of 5,183 essential oils was conducted, followed by toxicity-based filtering, yielding 1,345 low-toxicity candidates. Subsequent molecular docking against neural targets of Culex pipiens identified 51 top-priority oils. Among these, German chamomile (Matricaria chamomilla) consistently appeared across multiple chemotypes. The Egyptian German chamomile essential oil was selected for experimental validation. Chemical analysis revealed sesquiterpenes, particularly bisabolol oxide derivatives and β-farnesene, as major constituents. Docking results demonstrated strong binding affinities toward multiple neural targets. Larvicidal bioassays showed 100% mortality at 400 ppm after 24 h, accompanied by significant behavioral, morphological,and histopathological abnormalities. Neurochemical assays indicated increased acetylcholinesterase activity, alongside decreased γ-aminobutyric acid levels, suggesting disruption of neural signaling.

This study demonstrates the effectiveness of in silico screening in identifying safe and potent plant-based mosquito control agents. German chamomile essential oil emerges as a promising eco-friendly candidate for sustainable vector management, warranting further field-based validation.