Quantum Chemistry Study on the Reaction Mechanism of Hydroxyl Radical with Glutamate Molecule in Water-Liquid Phase Environment
M06-2 X and MN15 methods of density functional theory and SMD model method of self consistent reaction field theory are used to study the reaction mechanism of hydroxyl radical with amphoteric glutamate molecule in water-liquid phase environment.The study shows that the damage of Glu can be achieved by three ways:OH extracting H atoms from different positions of it,OH adding to carboxyl C and deprotonation of carboxyl C,single electron transferring to OH from Glu molecule,all of which could induce Glu damage.Investigation on the potential energy surface shows that there is no potential barrier on the second reaction channel,it has the most advantage;the lowest energy barrier of OH extracts the protonation of amino group H,α-H,β-H,γ-H and carboxyl H are 28.7,17.6,8.0,18.3 and 29.0 kJ/mol respectively;the channel of single electron transfers to OH from Glu molecule is a inferior channel,and the reaction energy barrier of it is 255.2 kJ/mol.The results show that both OH addition and H extraction can induce Glu molecular damage in water-liquid phase environment,and most of the damaged Glu are difficult to be repaired,glutamate has the ability to clear OH free radical.
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