论文部分内容阅读
通过量子化学AM 1和MonteCarlo模拟计算 ,对 1 环丙基 5 取代 7 ( 4 甲基哌嗪基 ) 6,8 二氟 1 ,4 二氢 4 氧 3 喹啉羧酸的定量构效关系进行了研究 ,结果显示 5 位取代基的体积V、表面积S、与母核紧连原子的净电荷、指示变量等对抗菌活性有很大影响 ,回归得到了相关性好的方程 :( ( 4)R =0 9,( 5)R =0 94 ) ,( 6)R =0 95)。 5 位小的取代基、 4 位和 5 位形成氢键对抗菌活性有利。计算表明5 为被甲基取代后具有更好的抑制金葡萄菌和绿脓杆菌的抗菌活性。
Quantitative structure-activity relationship of 1-cyclopropyl 5-substituted 7 (4-methylpiperazinyl) 6,8-difluoro-1,4 dihydro-4-oxoquinolinecarboxylic acid was carried out by quantum chemistry AM 1 and Monte Carlo simulations The results showed that the volume V and surface area S of the five substituents have a great influence on the antibacterial activity of the nuclear tight atom of the mother nucleus and the indicated variables. The good correlation is obtained by regression: (4) R = 0 9, (5) R = 0 94), (6) R = 0 95). 5 small substituents, 4 and 5 to form hydrogen bonds on the antibacterial activity. Calculations showed that 5 was better substituted for methyl and inhibited S.aureus and Pseudomonas aeruginosa antibacterial activity.