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

Abstract

Abstract: 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.

Key words: Quantitative structure-activity relationship, Quinolone, Van der Waals molecular-volume, Surface area, AM1

CLC Number:

O631

TrendMD:

LI Jiang-Bo, XIAN Chun-Ying, LIN Rui-Sen, YU Qing-Sen . 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[J]. Chem. J. Chinese Universities, 1999, 20(7): 1128.

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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

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