1-取代-7-3-[(乙氨基)甲基]-1-吡咯基喹诺酮N1位定量构效关系

喹诺酮类抗菌药物因其具有广谱、低毒以及口服吸收良好等特点而受到越来越多的关注.对N1位的构效关系曾有研究报道,但其建立的定量构效关系式相关性较差.为了对N1位的构效关系有更深入的认识,本文以取代基的表面积和分子体积为参数.

Studies on the QSAR of the N1 Position of 1-Substituted-7-{3-[(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolonecarboxylic Acids

By using the method of surface area and volume Monte Carlo simulation calcula-tion, the quantitative structure activity relationships(QSAR) at the N1 position for 1-Substituted-7-{3-(ethylamino)methyl]-1-pyrrolidinyl}-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolonecarboxylic acids were investigated. The results showed that the surface area Sand volume Vof N1 group are highly correlated to the antibacterial activiy of the mean G^-in vitro, the correlation coefficients of the regressions are better than that of STEREMOL L, π and Hammett σ parameters.