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Solution Conformation of [ D ‐Pen 2 , D ‐Pen 5 ]enkephalin in Water: A NMR and Molecular Dynamics Study
Author(s) -
Gußmann Martin,
Borsdorf Rolf,
Hofmann Hans–Jörg
Publication year - 1996
Publication title -
journal of peptide science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 66
eISSN - 1099-1387
pISSN - 1075-2617
DOI - 10.1002/psc.71
Subject(s) - conformational isomerism , chemistry , molecular dynamics , nuclear magnetic resonance spectroscopy , energy minimization , molecular mechanics , enkephalin , stereochemistry , molecular model , crystallography , computational chemistry , molecule , organic chemistry , opioid , biochemistry , receptor
The solution conformation of [ D ‐Pen 2 , D ‐Pen 5 ] enkephalin (DPDPE), a highly potent δ‐selective opioid agonist, was examined by means of NMR, molecular mechanics and molecular dynamics methods. The structural information in the solvent water was obtained employing one‐ and two‐dimensional methods of 1 H and 13 C‐NMR spectroscopy. Based on the distance geometry technique using the ROE data as input, 400 conformers were obtained and considered in the structure analysis. Alternatively, about 2000 conformers were stochastically generated and related to the NMR data after energy minimization. The structure analysis provides one conformer in agreement with all NMR data, which belongs to the lowest energy conformation group. This structure may serve as a reference conformer for DPDPE analogues synthesized with the aim of activity increase.