Conformational analysis of the nonapeptide leuprorelin using NMR and molecular modeling |
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Authors: | Benaki Dimitra C. Paxinou Eugenia Magafa Vassiliki Pairas George N. Manessi-Zoupa Evy Cordopatis Paul A. Mikros Emmanuel |
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Affiliation: | (1) Department of Pharmacy, University of Athens, GR 157 71 Athens, Greece;(2) Department of Pharmacy, University of Patras, GR 265 00 Patras, Greece;(3) Department of Chemistry, University of Patras, GR 265 00 Patras, Greece |
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Abstract: | Summary The nonapeptide Leuprorelin, one of the LHRH agonists, was studied by means of 2D nuclear magnetic resonance spectroscopy and molecular modeling. NOESY spectra in aqueous/deuterated methanol solution (50% H2O/CD3OD) at low temperature (268 K) revealed short-range nOe connectivities (i, i+1), characteristic of flexibility of the molecule. The H N -H N sequential connectivities observed provide evidence that the sequence has the propensity to form a bend involving residues 5 and 6 and the N-terminal segment. The α-proton chemical shifts compared to random coil and additional data from the amide proton temperature coefficients support this assumption. One long-range nOe cross peak between H 2 α -H NEth is indicative of proximity between C- and N-termini. |
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Keywords: | conformation analysis LHRH agonist molecular modeling nuclear magnetic resonance spectroscopy |
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