【摘要】 用量子化学从头算和半经验方法研究了苦参减和氧化苦参碱的电子结构对药理活性的影响．结果表明：苦参碱与氧化苦参碱相比较，在最低能量的构象结构、分子轨道结构、电荷结构和原子间键序方面相近，而在分子轨道能级和原子电荷数值方面有明显差异．从立体作用、轨道作用和电性作用方面来看，氧化苦参碱比苦参碱具有更强的作用，由此预测，氧化苦参碱的药理活性高于苦参碱．更多还原

【Abstract】 The effect of electron structure of matrine and oxymatrine on pharmacodynymic activity was studied into a deep insight by ah initio and semi-empirical methods. The results show that, to compare matrine with oxymatrine, they are similar in the configuration structure with lowest energy, structures of orbital, charge and bond orders between atoms, but there are obvious differences in the values of orbital energy level and atom charges for matrine and oxymatrine. Oxymatrine has stronger interaction of stereochemistry, orbital and electron charge. So it can be predicted that Oxymatrine has stronger activity than matrine in effect.更多还原