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Related Experiment Videos

Searching for allosteric effects via QSARs.

C Hansch1, R Garg, A Kurup

  • 1Department of Chemistry, Pomona College, Claremont, CA 91711, USA.

Bioorganic & Medicinal Chemistry
|March 16, 2001
PubMed
Summary
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Quantitative Structure-Activity Relationships (QSARs) revealed 11 instances of inverted parabolic biological activity trends related to molecular refractivity. This suggests larger molecules may alter receptor interactions, impacting drug design.

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacology

Background:

  • Quantitative Structure-Activity Relationships (QSARs) are crucial for predicting chemical-biological interactions.
  • Molecular refractivity (MR) is a physicochemical property often used in QSAR models.
  • Standard QSAR models typically show monotonic relationships between properties and activity.

Purpose of the Study:

  • To investigate non-monotonic relationships in QSARs.
  • To identify instances of inverted parabolic trends based on molecular refractivity.
  • To explore the implications of such trends for drug discovery.

Main Methods:

  • Analysis of a database containing 7,000 QSAR models.
  • Identification of QSARs exhibiting inverted parabolic relationships with molecular refractivity.

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  • Examination of biological targets associated with these QSARs, including enzymes and receptors.

    • Main Results:

    • Eleven QSAR models displayed inverted parabolic trends with molecular refractivity.
    • These trends were observed for interactions with enzymes (e.g., cyclooxygenase, trypsin) and various receptors.
    • Biological activity initially decreased and then increased with rising molecular refractivity.

    Conclusions:

    • Inverted parabolic QSARs indicate complex structure-activity relationships.
    • Larger molecules may induce conformational changes in biological targets, leading to altered interaction modes.
    • These findings offer new perspectives for designing molecules with specific biological activities.