[Studies on QSAR of the antibacterial agents quinolones: changing the parent nucleus influenced the activity].
By the method of AM1, quantum chemistry indexes of 16 compounds of quinoline, 1,8-naphthyridine and pyrido(2,3-C)pyridazine analogues were calculated and 4 QSAR equations were obtained. The results showed that the net charge of 4-carbonyl oxygen is highly correlated with the antibacterial activity in vitro, the correlation coefficient of the regressions are high(R > or = 0.96). The antibacterial activity in vitro is strongly influenced by the coplanarity of 3-carboxylic acid and the parent nucleus. In light of this study, a new parent nucleus of isothiazoleannexed quinolizine was proposed, which is expected to have much higher activity.
Li
J
J
Department of Chemistry, Zhejiang University, Hangzhou 310027.
Lin
R
R
Yu
Q
Q
Zhu
L
L
D001419:Bacteria / Q000187:drug effects; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
D015363:Quinolones