Browsing by Author "Sağ Erdem, Safiye"
A computational study on the amine-oxidation mechanism of monoamine oxidase: Insight into the polar nucleophilic mechanism Authors:Sağ Erdem, Safiye; Karahan, Özlem; Yıldız, İbrahim; Yelekçi, Kemal
Publisher and Date:(Royal Soc Chemistry, 2006)The proposed polar nucleophilic mechanism of MAO was investigated using quantum chemical calculations employing the semi-empirical PM3 method. In order to mimic the reaction at the enzyme's active site the reactions between the flavin and the p-substituted benzylamine substrate analogs were modeled. Activation energies and rate constants of all the reactions were calculated and compared with the published experimental data. The results showed that electron-withdrawing groups at the para position ...