A Cu2+ Probe over Nizatidine and Ranitidine, or In Silico Vs. Experimentally Obtained Complexation of Drugs
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.
Dragan P. Uskoković, Slobodan K. Milonjić and Dejan I. Raković
B.J. Drakulić and S.P. Sovilj, "A Cu2+ Probe over Nizatidine and Ranitidine, or In Silico Vs. Experimentally Obtained Complexation of Drugs", Materials Science Forum, Vol. 555, pp. 435-439, 2007