皮质激素类手性药物的三维原子场全息作用矢量(3D-HoVAIF)研究

The research of codification of chiral derivatives of ecdysteroid in three-dimensional holographic vectors of atomic interaction field(3D-HoVAIF)

针对仅包含原子间拓扑连接信息而不包含原子间空间位置信息的2D拓扑描述子无法直接编码手性化合物的缺陷,本文采用本实验室基于受配体原子间弱相互作用而提出的三维原子场全息作用矢量(3D-HoVAIF)编码11对皮质激素类手性化合物。其多元线性逐步回归发现,由手性原子的手性变化而导致的分子空间结构变化,能够很好地被3D-HoVAIF描述子所描述,留一法交互检验得到最佳回归模型为:R^2=0.882,q^2=0.707。这充分说明3D-HoVAIF具备了比较好的对手性化合物的编码能力,为手性化合物的定量构效关系研究提供了一种新的研究方法选择。

Due to the fact that the topological indices only including the information of atoms interconnected and excluding the 3D-information of atoms can not codiy the chiral compounds, three-dimensional holographic vectors of atomic interaction field （3D-HoVAIF） based on the spatial relationship of weak interaction between acceptor and ligand have been defined by our group. In order to test the potential to codify chemical structure information for chiral compound, the 11 pairs of chiral derivatives of ecdysteroid were modeled by MLR. The stepwise regression analysis models discovered that the change of three dimensional space brought from chiral change of compound, where the isomerism of chiral atom change form S to R, got the coordinated change of 3 D-HoVAIF. The statistically significant QSAR model with high stability to data variation in the leave-one-out cross-validation procedure were obtained （ R^2 = 0. 882, q^2 = 0. 707）. So the 3D-HoVAIF approach provides a powerful alternative to QSAR.