Voprosy meditsinskoi khimii (ISSN 0042-8809)

Electronic structure of hem complex of hemoglobine with nitride oxide and dynamicsof atomic base under physiological temperature

   


1. Kirenskii Institute of Physics SB RAS, Krasnoyarsk State Agrarian University
2. Kirenskii Institute of Physics SB RAS, Krasnoyarsk State University
PubMed Id: 11558313
Year: 2001 vol: 47  issue:3  pages: 308-314
Abstract: The comparative study of atomic and electronic structure of hem complexes ofhemoglobine with molecular oxygen and nitric oxide has been performed by semiempiricalquantum chemical PM3 method. It has been shown that the length of chemical bonding inoxygen molecule coordinated with hem increases by 0.046 A and the length of chemicalbonding in nitrogen oxide coordinated with hem increases by 0.064 A in comparison withpure substances. This fact indicates that chemical bonding between nitric oxide and Featom of hem is stronger that one with oxygen molecule. Analysis of charge of the moleculesindicates that NO bounded with Fe by covalent chemical bonding and oxygen molecule boundedwith Fe by weak dipole interaction. Atomic orbitals of ligand atoms in oxygen complex playsmall part in high occupied (HOMO) and low vacant (LVMO) molecular orbitals in comparisonwith HOMO and LVMO of complex with NO. In the last one unpaired electron of NO moleculemoves from ligand to d-orbitals of Fe atom and creates d7-configuration. Moleculardynamics simulation under physiological temperature (310K) indicates visible difference inatomic and electronic structure of the complexes in comparison with ones under low (from77 up to 0 K) temperatures.
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Reference: Romanova T.A., Krasnov P.O., Avramov P. V., Electronic structure of hem complex of hemoglobine with nitride oxide and dynamicsof atomic base under physiological temperature, Voprosy meditsinskoi khimii, 2001, vol: 47(3), 308-314.
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