Modelling the interaction of small organic molecules with biomacromolecules. I. Interaction of substituted pyridines with anti-3-azopyridine antibody
Mekenyan, O.; Peitchev, D.; Bonchev, D.; Trinajstić, N.; Bangov, I.
Arzneimittel-Forschung 36(2): 176-183
1986
ISSN/ISBN: 0004-4172 PMID: 3754450 Document Number: 271934
An approach is presented for modeling 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 interaction 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 charge transfer from the biomolecule to the pyridine derivatives followed by the formation of covalent-type bonds.