Molecular Docking Analysis of Egg Yolk, Soy Lecithin, and Phospholipids Compounds as Extenders for Bovine Semen

Molecular docking is a widely applied in silico approach for predicting interactions between bioactive compounds and biological targets. This study evaluated the potential of egg yolk, soy lecithin, and phospholipids as bovine semen extenders through docking simulations with fertility-associated proteins. Three-dimensional structures of the compounds were retrieved from the PubChem database, while protein models were generated using homology modelling via the SWISS-MODEL server. Ligands were prepared with PyRx 8.0, and protein structures were refined using Biovia Discovery Studio 2019 by removing water molecules and non-essential ligands to improve docking accuracy. Docking analysis revealed variable binding affinities (AG, kcal/mol) with BSP1, CRISP3, GPX4, PRM1, SOD2, and SPADH. The strongest interaction was observed between soy lecithin and CRISP3 (-5.6 kcal/mol), whereas SPADH showed consistently stable binding with all three compounds (-5.1 to -5.3 kcal/mol). Egg yolk compounds also displayed favorable and consistent affinities, particularly with CRISP3 (-5.2 kcal/mol) and BSP1 (-5.1 kcal/mol). In conclusion, bioactive molecules from egg yolk, soy lecithin, and phospholipids demonstrated promising interactions with fertility-related proteins, highlighting their potential use in the development of bovine semen extender formulations.