摘要
黄酮类药物具有广谱的药理活性和较低毒性,其中抗氧化活性非常重要.本文利用半经验分子轨道AM1方法对黄酮类药物进行了量化计算,通过计算得到羟基氧原子Mulliken电荷值,B环上6个C原子电荷之和QB等量化参数,结合疏水参数logP对黄酮类药物的抗氧化活性进行理论研究.结果表明:黄酮分子上羟基氧的MC(Mulliken Charge)值,QB的大小,羟基数目Nh及其在分子结构上的位置,C2-C3之间是否双键结构以及疏水参数logP对黄酮类药物的抗氧化活性都有重要影响.选取不同参数组合建立三个QSAR方程,经检验其稳定性和预测能力较好.
Flavonoids have a broad spectrum of pharmacological activity with low toxicity,their anti-oxidant is one of the most important activities.In this paper,based on the semi-empirical molecular AM1 method,we got some quantum parameters like the Mulliken Charges of oxygen atom in the hydroxyls MC,sum of carbon atom charges on B ring QB etc.Combining with the hydrophobicity parameter logP,we studied their antioxidant activity in theory.The results indicated that the MC and QB values,the number and position of the hydroxyls and compounds＇ hydrophobicity greatly affect the anti-oxidant activity for flavonoids.We set three QSAR models through comparing,and found that they have good stability and predictability.
出处
《南华大学学报（自然科学版）》
2010年第4期102-107,共6页
Journal of University of South China：Science and Technology
基金
湖南省优秀博士学位论文基金项目资助(湘财教指[2008]68号)
湖南省科技厅科技计划基金资助项目(06FJ4104)
