ORIGINAL RESEARCH article
Front. Mol. Biosci.
Sec. Protein Biochemistry for Basic and Applied Sciences
Volume 12 - 2025 | doi: 10.3389/fmolb.2025.1600209
In-silico evaluation of putative maternal semiochemicals of pigs with receptor proteins
Provisionally accepted
- Vellore Institute of Technology, Vellore, India
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Piglets at weaning experience stress owing to environmental changes. Mixing unfamiliar littermates also induces fighting and biting behaviors among them, affecting their welfare. In addition, post-weaning weight gain or loss is also influenced during the first week of weaning. Many compounds have been identified in the secretions of sows to address these behavioral and welfare issues; nevertheless, the positive influence of these compounds on piglet behavior and welfare is not fully understood. Therefore, we sought to study the interaction between the compounds (myristic acid, oleic acid, lauric acid, palmitic acid, 3-methyl phenol, tiglic aldehyde, and skatole, reported as maternal pheromones/urinary metabolites) and receptor proteins using computational approaches. We used five proteins, including alpha-1-acid glycoprotein (AGP), odorant binding proteins (OBPs), salivary lipocalin (SAL), pheromone-binding protein (PBP), and Von Ebner's Gland Protein (VEGP). We utilized molecular docking with AutoDock Vina and molecular dynamics simulations (MDS) using GROMACS to examine the stability of interactions between the listed compounds and proteins. The binding energies for the docked complexes ranged between -3.4 and -6.7 kcal/mol. Through analysis of the lowest root mean square deviation (RMSD) and hydrogen bond formations, we identified that at least one of the fatty acids exhibited optimal docking with four distinct proteins. The RMSD data for these complexes also indicated stability over a 100-ns MDS period. However, the post-MDS Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA) binding energy data revealed that palmitic acid had the highest stabilizing energy across all five proteins compared to other complexes. Additionally, myristic acid and oleic acid also exhibited a high binding affinity with the proteins. Taken together, our findings suggest that fatty acids could be the most effective semiochemicals for managing behavioral and welfare issues in weaning piglets.
Keywords: Pheromones, Pig farming, Olfaction, Vomeronasal Organ, main olfactory system
Received: 27 Mar 2025; Accepted: 21 Jul 2025.
Copyright: © 2025 Sankarganesh, Balasundaram, Manjunath, Sampath and C. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Devaraj Sankarganesh, Vellore Institute of Technology, Vellore, India
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