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Solution structure of conformationally restricted vasopressin analogues.

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Trzepałka E., Oleszczuk M., Maciejczyk M., Lammek B.

Acta Biochimica Polonica

2004

vol. 51

issue 1

33-49

In recent years, a massive effort has been directed towards designing potent and selective antagonists of neurohypophyseal hormones substituted at position 3. Modification of vasopressin at position 3 with 4,4'-biphenylalanine results in pharmacologically inactive analogues. Chemically, this substitution appears to vary only slightly from those previously made by us (1-Nal or 2-Nal), which afforded potent agonists of V2 receptors. In this situation, it seemed worthwhile to study the structure of the analogues with 4,4'-biphenylalanine (BPhe) at position 3 in aqueous solution using NMR spectroscopy and total conformational analysis. This contribution is part of extensive studies aimed at understanding spatial structures of 3-substituted [Arg8]vasopressin analogues of different pharmacological properties. NMR data were used to calculate 3D structures for all the analogues using two methods, EDMC with the ECEPP/3 force field, and molecular dynamic with the simulated annealing (SA) algorithm. The structures obtained by the first method show a better fit between the NMR spectral evidence and the calculation for all the peptides.

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1 Acta Biochimica Polonica

1 2004

1 Lammek B.

1 Maciejczyk M.

1 Oleszczuk M.

1 Trzepałka E.

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Solution structure of conformationally restricted vasopressin analogues.