| 冯 惠,唐自强,冯长君.化学通报,2018,81(9):853-857. |
| 酪醇酯衍生物抗氧化活性的QSAR研究 |
| QSAR Study on the Antioxidant Activity of Tyrosol Ester Derivativesto Ferric Ion-2,4,6-tri(2-pyridyl)-s-triazine(Fe3+-TPTZ) Complex |
| 投稿时间：2018-05-04 修订日期：2018-06-13 |
| DOI： |
| 中文关键词: 酪醇酯衍生物 FRAP实验 抗氧化活性 电性距离矢量 构效关系 |
| 英文关键词:Tyrosol ester derivative ferric reducing antioxidant power(FRAP) experiment antioxidant activity Electronegativity distance vector quantitative structure-activity relationship |
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| 中文摘要: |
| 抗氧化剂是防止食品氧化、提高食品稳定性的一类食品添加剂。为了研究25种酪醇酯衍生物对Fe3+-TPTZ配合物抗氧化活性(Fr)的定量构效关系(QSAR)，按照分子的拓扑环境编程计算了上述化合物的电性距离矢量(Md)。通过最佳子集变量回归方法，建立了抗氧化活性(Fr)的三参数(M32、M59、M77)QSAR模型，传统相关系数(R2)与逐一剔除法交叉验证相关系数(Rcv2)为分别为0.939、0.815。经Rcv2、VIF、FIT、AIC、F诊断，显示良好的稳健性和预测能力。根据进入模型的3个变量可知，影响酪醇酯衍生物对Fe3+-TPTZ配合物抗氧化活性的主要结构基团是酚羟基－OH、>C－和－NH－等。 |
| 英文摘要: |
| Antioxidants are a kind of food additives which prevent food oxidation and improve food stability.
In order to study the quantitative structure-activity relationship (QSAR) of the antioxidant activity(Fr) for 25 kinds tyrosol ester derivatives to ferric ion-2,4,6-tri(2-pyridyl)-s-triazine(Fe3+-TPTZ) complex, the molecular electronegativity distance vector(Md) of above compounds was calculated by program according to molecular topological environment in this paper. The three-variable (M32, M59, M77) QSAR model of Fr for the compounds was constructed by using leaps-and-bounds regression method. The traditional correlation coefficient (R2) and cross-validated coefficient of multiple determination (Rcv2) of leave-one-out (LOO) are 0.939 and 0.815, respectively. The result demonstrates that the model is robustness and good prediction ability by using Rcv2, VIF, FIT, AIC, F tests. Form the three parameters of the model, it is known that the dominant influence factors of increased antioxidant activity are the molecular structure fragments: －OH(in benzene ring), >C－ and －NH－in the compounds. |
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