A structure-activity relationship (SAR) study of synthetic neolignans and related compounds with biological activity against Escherichia coli

Structure-activity relationship techniques were employed to classify neolignan compounds and related analogues against Escherichia coli. The AM1 (Austin Model) method was used to calculate a set of molecular descriptors (properties) for 16 synthetic neolignan compounds. The descriptors were further analyzed using the principal component analysis (PCA), hierarchical cluster analysis (HCA) and K-nearest neighbor (KNN) chemometric methods. The PCA and HCA methods showed quite efficient to classify the 16 compounds in two groups (active and inactive) and three descriptors were found to be important in the classification. By using the chemometric results, 14 new neolignan molecules were analyzed through the PCA, HCA and KNN methods and 11 of them are proposed as molecules potentially active against E. coli. (C) 2002 Elsevier Science B.V. All rights reserved.