摘要
利用系统搜索和模拟退火程序对 1 -苯基 -3-甲基 -4 -( 4-氯苯甲酰基 ) -吡唑啉 -5 -酮和 1 -苯基 -3-甲基 -4 -( 4-硝基苯甲酰基 ) -吡唑啉 -5 -酮两个吡唑啉 β-二酮分子进行分子力学计算和分子动力学研究 .采用纸碟法测定它们的广谱抗菌活性 .利用 Gaussian94程序进行量子化学从头算 。
Molecular mechanics calculation and molecular dynamic study of two pyrazolin β diketone ligands were carried out by using systematic search and simulated kinetics programs. 1 Phenyl 3 methyl 4 (4 chlorobenzoyl) pyrazolin 5 one(compound A) and 1 phenyl 3 methyl 4 (4 nitrobenzoyl) pyrazolin 5 one(compound B) were synthesized. Antibacterial activities were also determined by using paper disc method. Guassian 94 program was used to perform quantum chemistry ab initio calculation, the result of which coincides essentially with the antibacterial activities.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2002年第2期226-229,共4页
Chemical Journal of Chinese Universities
基金
天津市科学技术委员会自然科学基金 (批准号 :0 0 36 0 1711)资助
关键词
吡唑啉-β-二酮
分子力学
分子动力学
抑菌活性
分子设计
量子化学
从头算
Pyrazolin β diketone
Molecular mechanics and molecular dynamic
Antibacterial Activities
Quantum chemistry calculation
