Literature DB >> 7005446

Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted-benzyl)-2,4-diaminopyrimidines.

S W Dietrich, J M Blaney, M A Reynolds, P Y Jow, C Hansch.   

Abstract

A quantitative structure-activity relationship (QSAR) has been formulated for the inhibition of purified E. coli dihydrofolate reductase by 23 5-(substituted benzyl)-2,4-diaminopyrimidines: log 1/C = 1.14MR'3,4,5 + 5.73; r = 0.887; s = 0.285. In this expression, MR'3,4,5 refers to the sum of MR values for X in the 3, 4 and 5 positions of the phenyl moiety. MR' signifies that the effective value of MR is limited to 0.79. Comparison of the QSAR for E. coli enzyme inhibition with that previously obtained for bovine enzyme offers the first general explanation for the great selectivity of the important antibacterial agent trimethoprim. Such QSSR promise to be of value in devising more selective drugs.

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Year:  1980        PMID： 7005446     DOI： 10.1021/jm00185a011

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  5 in total

1.  CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application.

Authors:  Aleem Gangjee; Xin Lin; Lisa R Biondo; Sherry F Queener
Journal:  Bioorg Med Chem       Date:  2010-01-06       Impact factor: 3.641

2.  On the interpretation and interpretability of quantitative structure-activity relationship models.

Authors:  Rajarshi Guha
Journal:  J Comput Aided Mol Des       Date:  2008-09-11       Impact factor: 3.686

3.  Recombinant bovine dihydrofolate reductase produced by mutagenesis and nested PCR of murine dihydrofolate reductase cDNA.

Authors:  Vivian Cody; Qilong Mao; Sherry F Queener
Journal:  Protein Expr Purif       Date:  2008-07-17       Impact factor: 1.650

4.  Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines.

Authors:  J D Hirst; R D King; M J Sternberg
Journal:  J Comput Aided Mol Des       Date:  1994-08       Impact factor: 3.686

5.  Effects of variable selection on CoMFA coefficient contour maps in a set of triazines inhibiting DHFR.

Authors:  G Greco; E Novellino; M Pellecchia; C Silipo; A Vittoria
Journal:  J Comput Aided Mol Des       Date:  1994-04       Impact factor: 3.686
  5 in total

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