【摘要】 利用本征值 ( EVA)方法对一组分子多样性较大的酚类或苯胺类抗氧化剂进行了理论研究 ,在未采用任何实验数据的情况下 ,研究结果接近于文献报道的 QSAR模型 ,表明 EVA方法是研究抗氧化剂抗氧化活性构效关系的良好工具 .更多还原

【Abstract】 Antioxidants are of great interest because of their involvement in important biological and industrial process. It′s meaningful to study the quantative structure-activity relationship (QSAR) and design novel, efficient, low-toxicity antioxidant. In this article, using eigen values (EVA) method, the QSAR of a group of antioxidants was firstly studied. Without any experimental parameters, we got a QSAR model that is as good as the one reported earlier. Moreover, it′s the first time to use EVA method to study the relationship between the structure and antioxidant activity. And also we believe that EVA will be an efficient approach to study the relationship of QSAR of antioxidants.更多还原