7位取代氟诺喹酮衍生物定量构效关系(QSAR)的研究.pdfVIP

QSAR Studies on 7-substituted Fluoroquinolones a a a a b Ju-Li Xu , Shu-Lin Gao , Xiang-Fei Zhang ,Yi-Ping Xie , Xiao-Yin Huang , Xiao-Guang Xiea, c* aDepartment of Chemistry, Yunnan University, Kunming 650091, People’s Republic of China bComputer Science Department Yunnan Agricultural University, Kunming 650201, People’s Republic of China cCenter for Advanced Studies of Medicinal and Organic Chemistry, Yunnan University, People’s Republic of China Abstract: The PM3 and B3LYP methods were employed to calculate a number of molecular properties of 7-substituted fluoroquinolones. The correlation between biological activity (against gram-positive organisms or gram-negative organisms) and structural properties was obtained by using the multiple linear regression (MLR) methods. The best model generated correlates the antibacterial activity with EHOMO and QF8 for gram-positive organisms, and EHOMO and dipole moment for gram-negative organisms, respectively. Keywords: QSAR; Fluoroquinolones; Gram+ organisms; Gram- organisms 1. Introduction Fluoroquionlones are potent antibacterials with a broad spectrum of activities against gram-positive and gram-negative organisims and mycobacteria by inhibiting bacterial topoisomerase Ⅱ (DNA gyrase) [1]. These compounds have been successfully used in the clinic for a decade and the size of the market has risen in recent years to only a little less than that for penicillins and macrolides[2].The fluoroquinolones constitute a class of extremely potent and orally active broad spectrum antibacterial age