3D-WHIM pattern recognition study for bisamidines. A structure-property relationship study.

A proposed model for the interaction of bisamidine analogues with the B-DNA receptor is established by structure-property relationship studies derived from 3D-WHIM descriptor calculations. Three classes, each with relevant in formation about structural relationships, were determined by PCA and SIMCA analyses for molecular conformations described by 3D-WHIM descriptors for a set of 29 bisamidines with antileishmaniasis and anti-PCP activities. Shap e, distribution and dimension properties mostly govern the interaction of b isamidines with B-DNA through the minor groove AT rich regions.