Literature DB >> 11249121

Searching for allosteric effects via QSARs.

C Hansch1, R Garg, A Kurup.   

Abstract

A study of our database of 7,000 QSARs involving chemical-biological interaction uncovered 11 examples where the QSARs all contain inverted parabolas based on molecular refractivity. That is, biological activity first decreases with increase in MR and then increases. Two of the examples are for enzymes: cyclooxygenase and trypsin. The others are for various receptors. The results seem to be best rationalized by the larger compounds inducing a change in a receptor unit that allows for a new mode of interaction.

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Year:  2001        PMID: 11249121     DOI: 10.1016/s0968-0896(00)00248-0

Source DB:  PubMed          Journal:  Bioorg Med Chem        ISSN: 0968-0896            Impact factor:   3.641


  2 in total

1.  Outliers in SAR and QSAR: 4. effects of allosteric protein-ligand interactions on the classical quantitative structure-activity relationships.

Authors:  Ki Hwan Kim
Journal:  Mol Divers       Date:  2022-02-22       Impact factor: 3.364

2.  Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors.

Authors:  Prasanna Sivaprakasam; Perrer N Tosso; Robert J Doerksen
Journal:  J Chem Inf Model       Date:  2009-07       Impact factor: 4.956

  2 in total

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