A number of exogenous peptides obtained with food have opioid-like properties. Such peptides were called exorphins. The first known exorfins were obtained by pepsin hydrolysis of α-casein and wheat gluton in vitro . The method of conformational analysis of the conformational capabilities of the α-S1-casomorphine molecule (Tyr1-Val2-Pro3-Phe4-Pro5-NH2) were studied. The potential function of the system is selected as the sum of non-valent, electrostatic and torsion interactions and the energy of hydrogen bonds. Low-energy conformations of the α-S1-casomorphine molecule are found, the dihedral angles of the main and side chains of the amino acid residues that make up the molecule, the energy of intra- and inter-residual interactions is estimated. It was shown that the spatial structure of the α-S1-casomorphine molecule is represented by four structural types, and it can be assumed that the molecule performs its physiological functions in these structures. Based on the obtained three-dimensional structures, it is possible to propose its synthetic analogues for this molecule. The results can be used to elucidate the structural and structural-functional organization of casomorphine molecules.
exorphin, α-S1-casomorphine, opioid, structure, conformation
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