Q uantum mechanica l study of antioxida nt ability of rutin (vitamin p) ag ainst heme

Hemoglobin (Hb) is the major heme prot ein of red blood cells (R BC) which is responsible for the transport of ox ygen to tissue, Figure ۱A. In vitro, Fe(II)Hb undergoes slow Auto-oxid ation to give Fe(III)Hb (methemoglobin, metHb) and superoxide [۱]. Flavonoids belong to a group of nat ural substances with variable phenolic structures. They hav e been extensively studi ed for their c apacity to inhibit radical reactions in chemical and biolog ical systems. Rutin (vitamin p), Fi gure ۱B, is one of the m ost importa nt bioflavo noid with antioxidant activity in vivo and in vitro [۲]. Here, a systematic study of several interactions and arrangemen ts between rutin, corresponding rad ical of rutin and methemoglobin ( FeIIIHb) have been unde rtaken, Fig ure ۲. Density Function al Theory (DFT) calculations by using B ۳LYP/۶-۳۱G * method were employed to calcu late interact ion energie s, electronic states, and geometrical arrangements for the complex between the meth emoglobin and rutin.

کلیدواژه ها:

Heme ، Vitamin P ، QM calcula tion ، Bond Dissociation Enthalpy