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Conformational analysis of cyclic peptides in solution.

H Kessler, J W Bats, K Wagner

|January 1, 1989

Summary

Conformational analysis of cyclic peptides in solution was achieved using nuclear magnetic resonance (NMR) and molecular dynamics (MD). Results closely matched X-ray structures, highlighting solvent effects on hydrogen bonding in cyclic peptides.

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Area of Science:

Biochemistry
Structural Biology
Computational Chemistry

Background:

Cyclic peptides play crucial roles in biological systems.
Understanding their solution conformation is vital for drug design.
Accurate conformational analysis requires advanced spectroscopic and computational methods.

Purpose of the Study:

To demonstrate a strategy for conformational analysis of cyclic peptides in solution.
To validate computational models against experimental data.
To investigate the influence of solvent on peptide structure.

Main Methods:

Nuclear Magnetic Resonance (NMR) spectroscopy, including rotating frame nuclear Overhauser enhancement spectroscopy (ROESY), ROTO, and Total Correlation Spectroscopy (TOCSY).
Restrained molecular dynamics (MD) simulations utilizing NMR-derived distance restraints.
Gradual reduction of solvent-exposed proton charges to mimic solution conditions during in vacuo calculations.

Main Results:

Complete assignment of proton signals and acquisition of inter-proton distance information.
Development of a conformational model closely resembling X-ray crystal structures.
Identification of a key difference: breaking of intermolecular hydrogen bonds in crystal and formation of intramolecular hydrogen bonds in solution.

Conclusions:

The combined NMR and MD approach provides a robust method for cyclic peptide conformational analysis in solution.
Solution conformation differs from crystal state, particularly regarding hydrogen bonding of specific residues.
This study offers insights into the dynamic behavior and solvent interactions of cyclic peptides.

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