# Integrating Molecular Docking and Electrophysiology Reveals Sesquiterpenes as Candidate Attractants for Ceratitis capitata Wiedemann (Diptera: Tephritidae)

## TL;DR

Researchers found that certain plant compounds called sesquiterpenes can attract Mediterranean fruit flies as effectively as commercial lures, offering a sustainable pest control option.

## Contribution

This study integrates molecular docking and electrophysiology to identify sesquiterpenes as potential attractants for Ceratitis capitata.

## Key findings

- Sesquiterpenes activated the flies’ antennae at levels comparable to trimedlure.
- Molecular docking predicted favorable interactions of sesquiterpenes with odorant-binding proteins and receptors.
- Electroantennography confirmed antennal activation by selected sesquiterpenes in male flies.

## Abstract

The Mediterranean fruit fly is one of the most harmful pests of fruit crops worldwide, and its management relies heavily on effective attractants. In this study, we combined computer simulations with antennal response assays to identify natural scent compounds that elicit strong responses in flies. We evaluated more than 100 molecules and found that several plant-derived sesquiterpenes activated the flies’ antennae at levels comparable to those of the commercial lure trimedlure. These results suggest that sesquiterpenes could serve as affordable, environmentally friendly alternatives for developing new attractants to improve the monitoring and control of this major agricultural pest.

The Mediterranean fruit fly (Ceratitis capitata) is a globally invasive pest that affects a wide range of fruit and vegetable crops. Identifying cost-effective attractants is essential for sustainable integrated pest management (IPM). This study explored whether molecular docking, combined with electrophysiological recordings, can help prioritize structurally diverse compounds with potential relevance to medfly olfaction. We assessed the predicted interactions of more than 100 attractant-related and semiochemical compounds, including multiple stereoisomers, with 14 odorant-binding proteins (OBPs) and four odorant receptors (ORs). Trimedlure served as a benchmark ligand. Docking suggested that several sesquiterpenes may interact favorably with subsets of OBPs and ORs, although these predictions require biochemical validation. A small set of compounds with high predicted affinity, readily available in the laboratory, was further examined using electroantennography (EAG), which confirmed that selected sesquiterpenes elicited peripheral antennal activation in irradiated males. Overall, our results demonstrate the utility of computational screening as an exploratory tool for prioritizing candidate ligands and generating hypotheses about chemosensory processing in C. capitata. Integrating molecular modeling with biochemical and behavioral validation is a promising approach to developing next-generation IPM attractants.