A theoretical study on the structure of twenty flavonoids with anti-HIV activity was performed. The structural properties of these compounds were determined with the AM1 method. Analysis of the obtained quantum data with the Principal Components Analysis (PCA) method showed that the compounds belong to four well differentiated structural patterns: flavones, flavonols, flavanones and benzo-γ-pyrones. In addition, using the Hierarchical Cluster Analysis (FICA) method, the flavonoids were classified into three groups according to their conformational properties. The obtained results permitted to propose a very good relation between the conformational equilibrium constants of these compounds with the structural characteristics of their conformers. (C) 2000 Elsevier Science B.V.
- Calculations AM1
- Conformational equilibrium constants
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry