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Insight into β -hairpin stability: a structural and thermodynamic study of diastereomeric β-hairpin mimetics

Máté Erdélyi ; Vratislav Langer (Institutionen för oorganisk miljökemi) ; Anders Karlén ; Adolf Gogoll
New Journal of Chemistry (1144-0546 ). Vol. 26 (2002), 7, p. 834-843.
[Artikel, refereegranskad vetenskaplig]

Two diastereomers of a model β-hairpin peptide mimetic were synthesized and studied with a combination of experimental (NMR, X-ray, CD, MS, IR) and computational methods (Monte Carlo/molecular mechanics calculations). The secondary structure-stabilizing effects of hydrophobic interactions and hydrogen bonding were investigated. Comparison of the extent of folded hairpin population in non-competitive, polar aprotic, and polar protic solvents illustrates the critical role of intramolecular hydrogen bonding on hairpin stability. Investigation of 1H NMR melting curves of the diastereomeric compounds in a variety of solvents allowed an evaluation of the role of hydrophobic effects on secondary structure stabilization to be made.

Nyckelord: X-ray, crystal structure, hydrogen bonds, NMR, CD, MS, IR,

Denna post skapades 2006-08-29.
CPL Pubid: 9764


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Institutionen för oorganisk miljökemi (1900-2004)


Bioorganisk kemi

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