Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (10): 1592.

• Articles • Previous Articles Next Articles

Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis

ZHU Long-Guan, YU Qing-Sen, CHEN Kai-Xian, LIN Rui-Sen, CAI Guo-Qiang

Department of Chemistry, Zhejiang University, Hangzhou, 310027

Received:1994-10-07 Revised:1995-04-27 Online:1995-10-24 Published:1995-10-24

Abstract

Abstract: In this paper, we studied the quantitative structure-activity relationship(QSAR)of 1-cyclopropyl-5,7,8-substitute-6-fluoro-1,4-dihydrogen-4-oxo-3-quinoline acid with CoMFA(Comparative Molecular Field Analysis)of 3D-QSAR. The probe and a 20 nm separation between the lattice points is the best CoMFA model which has a very good prediction. We designed some new compounds and calculated their activities from CoMFA coefficient plots. The activity of restraining the Gram-positive organism of some compounds is higher than that of synthesized compounds.

Key words: Fluoroquinolone, Guantitative structure-activity relationship(QSAR), Comparative molecular field analysis(CoMFA)

TrendMD:

ZHU Long-Guan, YU Qing-Sen, CHEN Kai-Xian, LIN Rui-Sen, CAI Guo-Qiang . Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis[J]. Chem. J. Chinese Universities, 1995, 16(10): 1592.

[1]	ZHAO Xiaohui,CHU Zhenhua,LI Yu. Molecular Design of Lower Photodegradation Fluoroquinolone Antibiotics and Their Photolysis Paths Inference^† [J]. Chem. J. Chinese Universities, 2018, 39(12): 2707.
[2]	TANG Guanghui, ZHANG Ya, ZHANG Yuping, ZHOU Pengpeng, LIN Zhihua, WANG Yuanqiang. Molecular Docking, QSAR and Molecular Dynamics Simulation on Phosphorus Containing Pyrimidines as CDK9 Inhibitors^† [J]. Chem. J. Chinese Universities, 2017, 38(11): 2061.
[3]	WANG Meiyi, MA Yi, WANG Haiying, CAO Gang, LI Zhengming. Kinetics of the Chemical Hydrolysis and 3D-QSAR Study of 5-Substituted Benzenesulfonylurea Compounds^† [J]. Chem. J. Chinese Universities, 2016, 37(9): 1636.
[4]	ZHANG Li-Wei, ZHANG Xin-Xiang*. Interactions Between Fluoroquinolones and Bovine Serum Albumin by Fluorescence Method and Affinity Capillary Electrophoresis [J]. Chem. J. Chinese Universities, 2008, 29(4): 694.
[5]	ZHU Jie, SHENG Chun-Quan, ZHANG Min, SONG Yun-Long, CHEN Jun, YU Jian-Xin, YAO Jian-Zhong, LIAO Zhen-Yuan, ZHANG WAN-Nian. 3D-QSAR Study of a Series of Novel Benzofuran NMT Inhibitors [J]. Chem. J. Chinese Universities, 2006, 27(2): 287.
[6]	REN Tian-Rui, SHEN Bin, PEI Jian-Feng, WANG Yong-Sheng, XIANG Wen-Sheng . Pharmacophore Models and 3D-QSAR Studies of Rat and Fly's GABA Receptor Inhibitors [J]. Chem. J. Chinese Universities, 2005, 26(3): 546.
[7]	HE Yan-Ping, HU Hai-Rong, XU Liao-Sa, MENG Ge, FAN Kan-Nian, CHEN Fen-Er. Structure-activity Relationship Studies on 6-Naphthylmethyl Substituted HEPT Derivatives as Non-nucleoside Reverse Transcriptase Inhibitors Based on Molecular Docking [J]. Chem. J. Chinese Universities, 2005, 26(2): 254.
[8]	PENG Tao, PEI Jian-Feng, ZHOU Jia-Ju . Comparative Molecular Field Analysis of Tyrosine Kinase Inhibitors [J]. Chem. J. Chinese Universities, 2003, 24(6): 1076.
[9]	GU Chang-Ming, HOU Ting-Jun, XU Xiao-Jie . Comparative Molecular Field Analysis of γ--Hydroxy Butenolide Endothelin Antagonists [J]. Chem. J. Chinese Universities, 2001, 22(11): 1864.

Studies on the Quantitative Structure-Activity Relationship of 1-Cyclopropyl-5,7,8-substituted-6-fluoro-1,4-dihydro-4-oxo-3-quinoline Acid by Comparative Molecular Field Analysis

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 9

Recommended Articles

Metrics

Comments