Chemometric characterisation of some flavonoids active against HT-29 human cancer cells

Flavonoids contribute to the prevention of various diseases related to oxidative stress, including cancer, due to their antioxidative properties. The database built for this study consists of 30 flavonoids with antiproliferative activity against human colorectal carcinoma HT-29. Fifteen of them, representing the class A, have intense anti-invasive activity (EC50 <; 100 μM). The rest of the compounds, representing the class LA, have low anti-invasive activity (100 μM <; EC50 <; 200 μM). In order to compute the main molecular descriptors characterizing these molecules, their geometries were fully optimized by using the AM1 semi-empirical method. The molecular descriptors have been used as input variables for Principal Component Analysis (PCA). The most relevant molecular descriptors for classifying of studied flavonoids according to the intensity of their anti-invasive activity, i.e. compounds with intense anti-invasive activity and compounds with low anti-invasive activity, have been identified based on the loadings of these variables determined for the first principal component.