Modelling the interaction of small organic molecules with biomacromolecules. I. Interaction of substituted pyridines with anti-3-azopyridine antibody.

Abstract

An approach is presented for modelling the biological activity of organic molecules. This approach requires a consideration of the influence of all factors (topological, steric, hydrophobic, electronic) which determine the bioactivity. In this work, the interaction between substituted pyridines and antibodies generated by anti-3-azapyridine is studied. The stereoelectronic interactions are responsible for the reaction. Meta-positions to nitrogen are found to be the most probable positions for attack. The most likely reaction products are pi-complexes with charges transfer from the biomolecule to the pyridine derivatives followed by the formation of covalent-type bonds.