Sankarganesh Devaraj, Balasundaram Ambritha, Sampath Hayavadhan, Manjunath Diya, Doss C George Priya
School of BioSciences and Technology, Vellore Institute of Technology (VIT), Vellore, Tamilnadu, India.
Front Mol Biosci. 2025 Aug 8;12:1600209. doi: 10.3389/fmolb.2025.1600209. eCollection 2025.
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 protein (OBP), salivary lipocalin (SAL), pheromaxein, 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.
断奶仔猪会因环境变化而经历应激。将不熟悉的同窝仔猪混在一起也会引发它们之间的打斗和撕咬行为，影响它们的健康。此外，断奶后第一周的体重增减也会受到影响。人们已在母猪分泌物中鉴定出许多化合物来解决这些行为和健康问题；然而，这些化合物对仔猪行为和健康的积极影响尚未完全了解。因此，我们试图使用计算方法研究这些化合物（肉豆蔻酸、油酸、月桂酸、棕榈酸、3-甲基苯酚、惕各醛和粪臭素，被报道为母体信息素/尿液代谢物）与受体蛋白之间的相互作用。我们使用了五种蛋白质，包括α-1-酸性糖蛋白（AGP）、气味结合蛋白（OBP）、唾液脂蛋白（SAL）、信息素结合蛋白和冯·埃布纳腺蛋白（VEGP）。我们利用AutoDock Vina进行分子对接，并使用GROMACS进行分子动力学模拟（MDS），以检查所列化合物与蛋白质之间相互作用的稳定性。对接复合物的结合能在-3.4至-6.7千卡/摩尔之间。通过分析最低均方根偏差（RMSD）和氢键形成情况，我们发现至少有一种脂肪酸与四种不同的蛋白质表现出最佳对接。这些复合物的RMSD数据也表明在100纳秒的MDS期间具有稳定性。然而，MDS后的分子力学/泊松玻尔兹曼表面积（MM/PBSA）结合能数据显示，与其他复合物相比，棕榈酸在所有五种蛋白质中具有最高的稳定能。此外，肉豆蔻酸和油酸也与这些蛋白质表现出高结合亲和力。综上所述，我们的研究结果表明，脂肪酸可能是解决断奶仔猪行为和健康问题最有效的信息化学物质。
