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采用密度泛函理论B3LYP方法计算了13个13位取代苦参碱衍生物的电子结构,研究了化合物结构与抑制人肝癌细胞HepG2抗癌活性的定量构效关系(QSAR).结果表明:(1)13位取代的苦参碱类衍生物的最低空轨道能ELUMO越低,最低空轨道与最高占据轨道的能隙ΔE越小,化合物抗癌活性越高;(2)分子的能量Etotal、面积S以及体积V越大,其极化度P越大,活性越大;(3)分子的油水分配系数logP越大,活性越大,即分子的疏水性增大活性增强.综合得到了显著性较好的QSAR方程:-lgIC50=97.008-11.759ΔE+818.602QC2-2.132×10-4Etotal,可用于预测该类衍生物抑制人肝癌细胞HepG2的活性并进行分子设计.
The electron structures of 13 13-substituted matrine derivatives were calculated by density functional theory (B3LYP) method and the quantitative structure-activity relationship (QSAR) between the structure of the compounds and the anti-cancer activity of HepG2 cells was studied.The results showed that: (1 The lower the minimum vacancy energy ELUMO of the 13-substituted matrine derivatives, the smaller the energy gap ΔE between the lowest empty orbit and the highest occupied orbit, the higher the anticancer activity of the compound. (2) The energy of the molecule Etotal, the area S and the larger the volume V, the greater the degree of polarization P, the greater the activity; (3) The larger the logP of oil and water partition coefficient, the greater the activity, the greater the hydrophobic activity of the molecule. The better QSAR equation: -lgIC50 = 97.008-11.759ΔE + 818.602QC2-2.132 × 10-4Etotal, can be used to predict the activity of such derivatives to inhibit HepG2 human hepatocellular carcinoma cells and make molecular design.