4-酰代吡啶-5-吡唑啉酮类化合物的合成和分子力学、分子动力学计算

Synthesis,Molecular Mechnism and Molecular Dynamic Calculation of 4-acyl-pyrazolin-5-one Ligands

从1-苯基-3-甲基-5-吡唑啉酮(PMP)和烟酰氯(异烟酰氯)出发,合成了4-酰代吡啶(-3)吡唑啉-5酮(化合物A)和4-酰代吡啶(-4)吡唑啉-5-酮(化合物B).利用Sybyl6.3软件包分子力学计算程序中的限制性系统搜索、随机搜索和分子动力学计算软件中的模拟退火程序分别对化合物A和B的酮式和烯醇式构象分子(C和D)进行了计算,得到了它们的低能构象集,发现它们具有适宜的配位环境.

1phenyl3methyl4(nicotinoyl)pyrazolin5one (compound A) and 1phenyl3methyl4(isonicotinoyl)pyrazolin5one (compound B) have been synthesized. Molecular mechanics and dynamic calculations of compounds A, B, C and D have been performed, which indicate compounds A and B are a kind of new ligands.