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Information theory was used in defining several measures of the topological properties of molecules, namely, information for adjacency, incidence, polynomial coefficients of the adjacency matrix, and for distances of molecular graphs. The latter was found to have a greater ability for discrimination between structural isomers than all known topological indices and to be a very appropriate measure of branching. All the quantities related to the distance matrix (two information measures, the Weiner number and the largest eigenvalue of the characteristic polynomial) were found to reflect in the same way the main features of molecular branching. On this basis, as well as on the basis of general expressions for information content and Wiener number derived for tree graphs, the essence of molecular branching was expressed in a number of rules. It was shown that these theoretical rules on branching are in agreement with the intuitive understanding of branching and are reflected in a large number of molecular properties.

Flavonoids are a group of naturally occurring phytochemicals abundantly present in fruits, vegetables, and beverages such as wine and tea. In the past two decades, flavonoids have gained enormous interest because of their beneficial health effects such as anti-inflammatory, cardio-protective and anticancer activities. These findings have contributed to the dramatic increase in the consumption and use of dietary supplements containing high concentrations of plant flavonoids. The pharmacological effect of flavonoids is mainly due to their antioxidant activity and their inhibition of certain enzymes. In spite of abundant data, structural requirements and mechanisms underlying these effects have not been fully understood. This review presents the current knowledge about structure-activity relationships (SARs) and quantitative structure-activity relationships (QSARs) of the antioxidant activity of flavonoids. SAR and QSAR can provide useful tools for revealing the nature of flavonoid antioxidant action. They may also help in the design of new and efficient flavonoids, which could be used as potential therapeutic agents.

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Symposium on Graph Theory in Chemistry. Topological indexes, elementary graph-theoretical concepts, definitions of selected topological indices, and designing QSPR models.