2021   02   en   p.29-37 G.A. Akverdieva, I.N. Alieva, Z.I. Hajiyev, S.D. Demukhamedova,
Spatial structure of N1H and N3H tautomers of carnosine in zwitterion form


Conformational profiles of N1H and N3H tautomers of carnosine in zwitterion form are investigated within framework of molecular mechanics. It is found that the stability of the spatial structure of this sequence is determined by the relative positions of its functional groups. Thus, the most stable conformations for both carnosine tautomers are characterized by close arrangement of α-amino group, C-terminal carboxyl group and imidazole ring of L-histidine in space. The salt bridges between nitrogen atom of α-amino group and oxygen atoms of deprotonated carboxyl group are revealed in these structures. The effects of intramolecular hydrogen bonding on geometry of molecule are observed in the investigated tautomers of carnosine.

Keywords: molecular mechanics; spatial structure; conformation; carnosine
PACS: 36.20.Ey; 36.20.Fz; 36.20.Hb


Received: 04.05.2021


Institute for Physical Problems, Baku State University Z. Khalilov st.23, AZ-1148, Baku, Azerbaijan
E-mail: gulnaraakverdieva@bsu.edu.az; svetlanademukhamedova@bsu.edu.az

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