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采用Gaussian 98程序量子化学从头算法对9种3,4-次甲二氧桂皮酰胺化合物进行了量子化计算。并对计算得到的轨道能量、轨道组成、电荷密度、净电荷等性质进行了分析,将它们与实验得到的生物活性参数做了相关曲线,并对某些参量进行了线性回归,得到了回归方程。计算结果表明3,4-次甲二氧桂皮酰胺化合物的抗惊生物活性与分子的近前沿分子轨道 LU-MO(+3)能级和轨道组成存在一定的相关性。我们预测这类药物分子在与受体作用时,可能与受体之间发生电子转移,形成电子转移配合物,从而发挥药效。羰基和烯键部位应为此类化合物的活性部位。
Nine kinds of 3,4-methylenedioxycinnamate compounds were quantified using the Gaussian 98 program ab initio method. The calculated orbital energy, orbital composition, charge density, net charge and other properties were analyzed. Correlation curves were obtained between them and experimental bioactivity parameters, and some parameters were linearly regressed. The regression equation . The calculated results show that the antitumor activity of 3,4-methoxydated cinnamate is related to the molecular orbital LU-MO (+3) level and orbital composition. We predict that these drug molecules in the role of the receptor, the electron transfer may occur between the receptors, the formation of electron transfer complexes, which play a pharmacodynamic effect. The carbonyl and olefinic sites should be the active sites of such compounds.