Inhibition of Oral Bacteria by Phenolic Compounds. Part 2. Correlations with Molecular Descriptors
Stuart Shapiro, Bernhard Guggenheim · Quantitative Structure-Activity Relationships · 1998
Structure-activity data for growth inhibition of oral bacteria by phenolic compounds were analysed using three different QSAR paradigms. The classical Hansch approach produced robust equations satisfactorily (≥80%) accounting for the bioactivity observed towards all three test strains, whereas TLSER and WHIM descriptors adequately explained growth inhibition of Porphyromonas gingivalis and Streptococcus sobrinus but not of Selenomonas artemidis. Descriptors related to hydrophobicity were predominant variables in most equations. The TLSER-based QSARs suggest a possible role for ligand transport in the response to phenols of the oral bacteria. Directional and non-directional WHIM descriptors produced the least satisfactory QSARs, in terms of both predictivity and interpretability.