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中文摘要：
采用量子化学半经验方法PM3对结构新颖的活性化合物xyloketals进行了几何构型优化。根据计算结果分析了xyloketals的分子结构与抑制钙离子通道活性的构效关系，结果表明xyloketals抑制钙离子通道与分子的体积、疏水参数和前线分子轨道的能量等显著相关。
英文摘要：
The optimized geometries and electronic structures of xyloketals were calculated by the semiempirical method PM3. The relationship of the xyloketals molecular structures and its inhibitory Calcium channel activity was analyzed based on the calculated results. It was found that there were correlations between the frontier molecular orbital HOMO, the molecular volume and the ClogP of the xyloketals.
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