In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred
conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion
were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of
interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as
proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from
Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study
identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion. The
position and energies of obtained molecular interaction fields (MIF) are discussed. The results
support the fact that the properties, which express recognition forces of the molecules, are strongly
dependent on 3D geometry.
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields
