Baku, Azerbaijan
The spatial structure of neokyotorphin have been investigated within molecular mechanics framework and detailed by molecular dynamics simulations. The energy and geometrical parameters of the optimal structures of peptide are obtained. It is found that the spatial structure of neokyotorphin can be described by a set of low-energy states that are in a conformational equilibrium under aqueous environment, the spiral and semifolded conformations correspond to the most stable states of this molecule. It was revealed that the N-terminal tripeptide segment of the molecule is characterized by a high level of mobility, in contrast to its the C-terminal dipeptide segment, folded structure of which is maintained throughout the simulation stage. The conformational rigidity and orientation of side chain of the mentioned dipeptide segment play the shielding role role in maintaining of the stability of Tyr-Arg chemical bond to degradation action of aminopeptidases that is important for the functional activity of the molecule.
neokyotorphin, spatial structure, conformation, molecular mechanics, molecular dynamics
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