PMID: 2502631Aug 1, 1989Paper

On the structure selectivity problem in drug design. A comparative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships

Journal of Medicinal Chemistry
C D SelassieB T Kaufman

Abstract

Quantitative structure-activity relationships (QSAR) have been derived for the action of 68 5-(substituted benzyl)-2,4-diaminopyrimidines on dihydrofolate reductase (DHFR) from Lactobacillus casei and chicken liver. The QSAR are analyzed with respect to the stereographics models of the active sites of the enzymes and found to be in good agreement. Using these QSAR equations, we have attempted to design new trimethoprim-type antifolates having higher selectivity for the bacterial enzyme. The general problem of developing selective inhibitors is discussed.

Citations

Jul 1, 1992·Medicinal Research Reviews·M D Walkinshaw
Apr 1, 1996·Journal of Computer-aided Molecular Design·S HannongbuaJ Limtrakul
Feb 13, 2007·Journal of Computer-aided Molecular Design·Ingo Schellhammer, Matthias Rarey
Apr 2, 2011·Future Medicinal Chemistry·John B O Mitchell
Mar 24, 2011·Future Medicinal Chemistry·Shiow Jin TanKok Hwa Lim
Aug 12, 2006·ChemMedChem·Jörg Degen, Matthias Rarey
Dec 7, 2007·ChemMedChem·Stefan HenrichRebecca C Wade
Mar 26, 2003·Journal of Chemical Information and Computer Sciences·Scott A Wildman, Gordon M Crippen
Jul 11, 2002·Chemical Reviews·Cynthia D SelassieCorwin Hansch
Dec 24, 2004·Journal of Medicinal Chemistry·Guangyi WangP Dan Cook

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