investigating the information and interactions of 2-acetamido-2-deoxy-β-d-glucopyrano – follicle-stimulating hormone (fsh) in sheep using molecular docking

Background: sheep are vital multipurpose animals in iran, crucial for meat, wool, and milk production, supporting the nation’s protein needs. objectives: the present study aims to computationally analyze the follicle-stimulating hormone receptor (fshr) gene’s structure to understand its role in sheep fertility and twinning rates. methods: the ovine fshr sequence (accession p35379) was obtained from national center for biotechnology information (ncbi). its tertiary structure was predicted using swiss-model and uniprot servers. the ligand (2-acetamido-2-deoxy-beta-d-glucopyranose) was acquired from genbank. protein preparation and docking analyses were performed using autodock, ucsf chimera, and molegro virtual docker software. results: the modeled fshr structure contained 366 amino acids, with leucine (43), serine (28), isoleucine (28), and asparagine (30) being the most abundant. validation via ramachandran plot indicated 70% of residues in favored regions, confirming good stereochemical quality. molecular docking revealed a strong binding energy of -9.66 kcal/mol for the ligand 2-acetamido-2-deoxy-beta-d-glucopyranose. the ligand docked into one of five predicted cavities, forming key interactions. critical hydrogen bonds were identified with val138, his139, pro136, leu135, and ser164, while hydrophobic interactions involved ile25, pro24, val68, and tyr80. conclusions: this study successfully modeled the ovine fshr and identified a strong binding affinity with the ligand 2-acetamido-2-deoxy-beta-d-glucopyranose. the specific hydrogen and hydrophobic bonds with key residues suggest this interaction could be significant for modulating fshr function to enhance sheep reproductive efficiency.