酰基吡唑啉酮化合物的计算、合成和抑菌活性

Design, Synthesis and Bacteriostatic Activities of Acyl-pyrazolin Diketone Compounds

利用Sybyl 6.3软件包中的分子力学程序对2个4-酰基-2-吡唑啉-5-酮类化合物分子进行了系统研究,得到了它们的最低能量构象,发现它们具有适宜的配位环境,可能是一类新型的三齿配体。 合成和表征了1-苯基-3-甲基-4-(邻-甲酰基苯甲酸)-2-吡唑啉-5-酮 和1-苯基-3-甲基-4-(顺-乙酰基丁烯酸)-2-吡唑啉-5-酮化合物。 抑菌活性测定结果表明它们对革兰氏阳性和阴性菌均有较好的抑制作用,为进一步研究其配合物的生理活性提供了参考依据。

Two new acyl-pyrazolin diketone compounds have been designed by systematic search of molecular mechanics by using Sybyl 6.3 software on Silicon Graphic 4000 work station. The calculation results have shown that the lowest energy conformations possess an appropriate coordination environment, which can be selected as a new kind of tridentate ligands. 3-Methyl-1-phenyl-4-(o-formylbenzoic acid)-2-pyrazolin-5 -one (compound A) and 3-methyl-1-phenyl-4-(cis-acylbutenoic acid)-2-pyrazolin-5 -one (compound B) have been synthesized and characterized. The bacteriostatic activities have been determined by paper disc methods. The results have indicated that compounds A and B have good inhibiting functions to both Gram-positive and Gram-negative bacteria, which provides scientific basis for the biological activity of the complexes.