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

QSAR of 1-Cyclopropyl-5-Substituted-6,8-Difluoro-7-4-(methyl-1-piperazinyl)-4(1H)-Oxoquinoline-3-Carboxylic Acids

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。

By the method of AM1 and Monte Carlo Simulation calculation, quantitative activity relationships of 1 cyclopropyl 5 substituted 6, 8 difluoro 7 (methyl 1 piperazinyl) 4(1H) oxoquinoline 3 arboxylic acids were invest igated. The results showed than van der Waals Volume V 、dipole moment DM 、 INDEX and the net charge Q (first atom connect to the nucleus)of C 5 group are influence on antibacterial activities in vitro,the correlation coefficients of the regressions are high ((4)R=0 90(5),R=0 94,(6)R=0 95).Small groups( H、 F、 NH2 et al ) of C 5 are in favor of antibacterial activities. Hydrogen bond between C 4 and C 5 improves the antibacterial activities. C 5 substituted by CH 3 group calculated has higher antibacterial activities for S.aureus and P.aeruginosa than others and its antibacterial activity of E.coli NIHJ JC 2 is also high but lower than that of NH 2 group.