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《Journal of Molecular Science》 2013-01
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Theoretical study of "structure-antioxidant" relationship of lipoic acid

CHEN Ting*,YANG Yun,YANG Xiang,ZHOU Zhao-xin,TONG Shuo-yun(Faculty of Material Science and Chemistry,China University of Geosciences,Wuhan 430074,China)  
A DFT method was conducted on lipoic acid to study the "structure-antioxidant" relationship using bond dissociation enthalpy(EBD) and ionization potential(EIP) as evaluation indicator.The results showed that EBD and EIP was lower than that of VC,VE and gallic acid.By analyzing the results of the geometry conformation,electronic structures and frontier orbitals,it was found that the double-sulfur-five ring with high electron density was the active center of lipoic acid,which could coordinate with mental iron.The long S—S bond and the low EBD and EIP helped form free radical to show antioxidant activity.The carboxyl with high electron density could coordinate with mental iron too,and regulate the solubility of the title compound.
【Fund】: 中国地质大学(武汉)中央高校基本科研业务费专项资金资助项目(CUGL110202)
【CateGory Index】: O611.3
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