摘要
采用AM1和Ab Initio DFT方法,对3-(吡啶-2)-4-(喹啉-4)-吡唑(PQP) 进行了量子化学计算,给出了分子的几何构型、前沿分子轨道组成与能级、前沿轨道电子密度、原子的净电荷、键级等参数.结果表明PQP分子的稳定构型呈蝴蝶状,分子中的所有N原子和C18、C21等原子很可能是它与TβR-I作用时的活性位点.
AM1 and ab initio DFT/B3LYP/3-21G calculations was undertaken for 3-(pyridine-2-yl) - 4-(quinolin-4-yl)-pyrazole and the parameters of the geometry and electronic structure, such as conformation, atomic net charge, bond orders ,constituents of frontier molecular orbitals and their eigenvalues, atomic frontier electron densities etc, were obtained. The struc-ture-property relationship was simply discussed. It was found that the stabilized conformation of PQP is a butterfly-like shape,only with C1 symmetry, The atoms , such as the all of nitrogen atoms in the molecular and 18,21-position carbon atoms etc., arepossible reacting activity- site between PQP and transforming growth factor-βtype I receptor kinase domain(TβR-I).
出处
《温州师范学院学报》
2004年第2期13-18,共6页
Journal of Wenzhou Teachers College(Philosophy and Social Science Edition)
