By means of molecular mechanics and quantum-chemical calculations have been investigated of the spatial and electronic structures of antihypertensive tripeptide molecules. LPP, IPP, VPP, LKP, LQP and LRP tripeptides act as angiotensin-converting enzyme ACE inhibitors in vitro. The conformational study of molecules was carried out on base the low-energy conformations of its monopeptides. The calculation show the values of all intermolecular interactions between residues of optimal conformations in molecules. On the basis of obtained results have been determined the energy and electronic characteristics of these tripeptides. Theoretical conformational analysis permit to found the forces, stabilized the energy preferable spatial structures of molecules. As a result of this study were are also determined energy preferred areas of the values of dihedral angles of the backbone and side chains, values energy contributions of inter-residues interactions and hydrogen bonds, as well as orientations of the side chains in the lowest energy conformations. On base got geometry parameters were built molecular models the most stable conformations of tripeptide inhibitors, which collation enables to select the structured criteria required for making medicinal preparation suitable to clinical use.
antihypertensive tripeptide, angiotensin converting enzyme (ACE), conformation, inhibitor, molecular mechanics method, quantum-chemical method
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