黄酮类化合物抗肿瘤活性的构效关系研究

Study on the relationship between structures and anti-tumor activity of fla vonoids compounds

应用分子力学MM+和半经验量子化学AM1法对18种黄酮类化合物进行了几何优化,并计算了各化合物的电子结构, 根据其电子结构,结合它们在体外抑制60-Cellline人体肿瘤细胞的活性数据(IC50)进行讨论,得出了黄酮类化合物抗肿瘤活性的定量构效关系。结果表明:B环和C环对黄酮类化合物抗肿瘤活性影响大;且B环负电性越高,活性越强,而C环正电性越高,活性越强。

To obtain the relationship between structures and anti-tumor activity of flavonoids compounds, the calculation of molecular mechanics and the semi-empirical AMI method was performed, some information from calculation result and the inhibition of human leukemia HL-60 Cell line were discussed. The result showed that ring B and ring C had an important influence on its actively, the higher of negative electricity in ring B and the higher of positive electricity in ring C, the stronger of anti-tumor activity of flavonoids.