左氧氟沙星衍生物抗菌活性的定量构效关系研究  

QSAR of levofloxaion derivatives as antibacterial agents

作　　者：王加扣[1] 周鲁[2] 

机构地区：[1]四川大学化学工程学院,成都610065 [2]四川大学原子与分子物理研究所,成都610065

出　　处：《中国抗生素杂志》2005年第4期213-216,共4页Chinese Journal of Antibiotics

摘　　要：用分子力学和量子化学方法对左氧氟沙星衍生物进行构象优化和量化计算,计算左氧氟沙星衍生物的结构参数,同时对这些量化参数进行偏最小二乘和岭回归分析,并建立了定量构效关系(QSAR)模型。结合模型阐述了左氧氟沙星衍生物的抗菌机理,分析改进其抗菌活性的结构要求,为进一步改进左氧氟沙星衍生物的抗菌活性提供了一定的理论思考。The chemical structure of levofloxcian derivatives was optimized and calculated using molecular mechanics and quantum chemistry methods. The chemistry parameters were calculated using quantum chemistry method, and the quantitative structure-activity relationship (QSAR) model of a series of levofloxcian derivatives was obtained by analyzing these parameters with partial-least-square and ridge regressions. The antibacteria mechanism of levofloxacin derivative was discussed. The structural requirement of improving antibacterial activities of levofloxacin derivatives was described. These QSAR results may provide valuable clues for searching potential fluoroquinolones with high antibacterial activity.

关 键 词：左氧氟沙星衍生物 量子化学 定量构效关系 

分 类 号：R978.1[医药卫生—药品]