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Related Experiment Videos

Quantitative structure--activity relationships and carminative activity II: steric considerations.

B K Evans, K C James, D K Luscombe

    Journal of Pharmaceutical Sciences
    |March 1, 1979
    PubMed
    Summary

    Molecular descriptors like steric constants and molecular connectivity explain carminative activity variations. Molecular connectivity proved most effective in predicting drug interactions based on functional group availability.

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    Area of Science:

    • Medicinal Chemistry
    • Computational Chemistry
    • Pharmacology

    Background:

    • Carminative activities correlate with octanol-water distribution coefficients.
    • Unexplained variations in these relationships necessitate further investigation.

    Purpose of the Study:

    • To explain the unexplained variation in carminative activity-lipophilicity relationships.
    • To improve predictive models using novel molecular descriptors.

    Main Methods:

    • Introduced steric substituent constant (Es), van der Waals volume, and molecular connectivity into existing correlations.
    • Evaluated the improvement offered by each parameter.

    Main Results:

    • Each introduced parameter improved the correlation between carminative activity and lipophilicity.

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  • Molecular connectivity was the most successful descriptor in explaining excess variation.
  • Correlations incorporating molecular connectivity terms significantly enhanced predictive power.

    • Conclusions:

    • Carminative activity is influenced by the accessibility of oxygen atoms in functional groups.
    • Steric hindrance from substituents around the oxygen atom reduces carminative activity by impeding receptor interaction.