The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).

A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry).

Analysis of the structure-anticancer activity relationship in a set of Schiff bases of macrocyclic 2,6-bis(2- and 4-formylaryloxymethyl)pyridines.

Quantitative estimation of the structure-anticancer activity relationship in a series of macrocyclic Schiff bases of 2,6-bis(formylaryloxymethyl)pyridines was carried out by the topological approach. Correlation equations describing the relationship between the anticancer activity and structural parameters of the molecules studied and descriptors characterizing their structure were obtained on the basis of in vitro screening data. The influence of structure of the investigated substances as reflected by the parameters studied on the anticancer activity, was established.