Quantitative Structure-activity Relationship Study on the Antioxidant Activity of Carotenoids
Carotenoids are a family of effective active oxygen scavengers, which can reduce the danger of occurrence of chronic diseases such as cardiovascular disease, cataract, cancer, and so on. The quantitative structure-activity relationship (QSAR) equation between carotenoids and antioxidant activity was established by quantum chemistry AMI, molecular mechanism (MM+) and stepwise regression analysis methods, and the model was evaluated by leave-one-out approach. The results showed that the significant molecular descriptors related to the antioxidant activity of carotenoids were the energy difference (EHL) between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) and ionization energy (Eiso). The model showed a good predictive ability (Q2 > 0.5).
作 者： SUN Yu-Jing PANG Jie YE Xing-Qian Lü Yuan LI Jun 作者单位： SUN Yu-Jing,YE Xing-Qian,Lü Yuan,LI Jun(College of Biosystem Engineering and Food Science,Zhefiang University,Hangzhou 310029,China)PANG Jie(College of Food Science,Fujian Agriculture and Forestry University,Fuzhou,Fujian 350002,China)
刊 名： 结构化学 ISTIC SCI PKU 英文刊名： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 年，卷(期)： 2009 28(2) 分类号： O6 关键词： quantitative structure-activity relationship antioxidant activity carotenoids