Computational study of the conformational profiles of model bis-cystine cyclic peptides.

Abstract:

:Bis-cystine cyclic peptides are a new kind of molecules with potential use as cavitands, transporters or antagonists of target ligands. Studies aimed at establishing their conformational profiles may prove useful in understanding their characteristics and potentiate their use in molecular design. The present investigation reports the results of a computational study devoted to establishing the conformational preferences of model bis-cystine cyclic peptides and the properties in common with their linear analogs. For this purpose a study of four model compounds: (Ac-Cys-X-Cys-NHMe)2 and (Ac-Cys-X-X-Cys-NHMe)2 with X = Ala, Val, was performed. The goal of the study was to explore the importance of the conformational nature of the central residues, the effect of the number of them, and the loss of conformational freedom after cyclization on model molecules. Accordingly, the conformational space and the dynamic behaviour of the four cyclic peptides as well as the corresponding linear analogs was carefully explored. The results indicate the existence of structural patterns that might be useful for the use of this kind of molecule in de novo molecular design.

journal_name

Int J Biol Macromol

authors

Fernandez Y,Ricart JM,Perez JJ

doi

10.1016/0141-8130(95)01083-1

subject

Has Abstract

pub_date

1996-06-01 00:00:00

pages

263-74

issue

4

eissn

0141-8130

issn

1879-0003

pii

0141813095010831

journal_volume

18

pub_type

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