Structural characterization of representative odorant receptors in Rhynchophorus ferrugineus through high-throughput modelling and extended molecular dynamics simulations.

Odorant receptors (ORs) are essential components of the olfactory system in Rhynchophorus ferrugineus (red palm weevil), an invasive pest that relies on chemical cues to locate and infest host palms. However, the absence of experimentally resolved OR structures has restricted molecular‑level characterisation and constrained efforts to apply structure‑based approaches for understanding and disrupting its olfactory mechanisms. To address this gap, we implemented a high‑throughput structural bioinformatics workflow to identify, curate, and model 110 OR proteins from publicly available sequence databases and literature sources. Structural clustering, conserved‑motif analysis, and comparison with available insect OR structures enabled the selection of two representative receptors, RferOR18148 and RferOrco, which reflect key structural features of the broader receptor repertoire. Structural comparison and motif conservation analyses indicated shared structural patterns within a central cavity-like region, suggesting potential functional relevance in ligand interaction. Molecular dynamics simulations demonstrated that both receptors maintain stable structural conformations within a membrane environment, with consistent secondary structure retention and limited structural deviation over the simulation period. Additionally, literature evidence indicates that these receptors are expressed in chemosensory tissues, supporting their biological relevance. Overall, this study provides structural insights into the OR repertoire of R. ferrugineus and presents a systematic computational framework for the identification and prioritization of representative receptors for future ligand interaction studies and virtual screening efforts aimed at disrupting olfactory-driven host-seeking behaviour.