THEORETICAL STUDY OF THE HYDROLYSIS MECHANISM OF METABOLIC PRODUCT FROM TIRAPAZAMINE'S UNDERGOING ENZYMATIC CATALYSIS

Two different hydrolysis mechanisms of metabolic product from tirapazamine's enzymatic catalysis have been studied by density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-311+G(d) levels. The results indicate that the activation barrier of rate-controling step of Brown's model is smaller than that of Denny's model.