Research Article
Physicochemical Analysis and Molecular Modeling of the Fosinopril β-Cyclodextrin Inclusion Complex
Table 2
The interaction, , deformation, (host, -cyclodextrin), (guest, fosinopril), binding energies (kJ/mol), and the charge on the β-CD molecule calculated for the three possible optimal geometries of the FOS/β-CD complex, using PM3 calculation results for the two possible forms (salt and ionic) of fosinopril and the three conformations taken to account for free FOS: (a) the nearest stable conformation to the crystal structure; (b) the global minimum energy conformation; (c) the nearest stable conformation to the FOS geometry in the complex; 1, 2, and 3 correspond to the three energy minima obtained by MM+ optimization.
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