摘要
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 AM1, 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 (E_HL) 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 (Q^2 〉 0.5).
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 AM1, 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 (E_HL) 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 (Q^2 〉 0.5).
基金
Supported by the Chinese National Key Technologies R & D Program of 11th Five-year Plan (2006BAD27B06)
Education Foundation of Innovative Engineering Key Project of Education Department (707034)