Molecular Docking of Ecdysone Agonists and Limonoid Components of Calamondin Seeds to Tobacco Budworm Ecdysone Receptor
Abstract
Molecular docking of calamondin limonoids to tobacco budworm ecdysone receptor was performed to calculate binding affinities and evaluate their potential as an insecticide. Results were compared to those of 20-hydroxyecdysone, ponasterone A, and known ecdysone agonists by examination of binding interactions between the ligands and receptor. While an earlier study by other researchers attributed the stronger binding of ponasterone A to (de)solvation effects, molecular dynamics simulations in this study revealed stronger hydrogen bonds between the receptor and ponasterone A, consistent with calculated binding affinities from molecular docking. None of the limonoids and ecdysone agonists showed stronger binding affinity than 20-hydroxyecdysone, suggesting that site-specific docking may not be suitable to predict the binding interactions of these non-steroidal ligands with tobacco budworm ecdysone receptor. The computational approach described in this study can be used in the preliminary screening of compounds for bioactivity against receptors with known active sites.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).