Computational studies on the backbone-dependent side-chain orientation induced by the (S,S)-CXC motif

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2008 (EN)
Computational studies on the backbone-dependent side-chain orientation induced by the (S,S)-CXC motif (EN)

Stavrakoudis, A. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Stavrakoudis, A. (EN)

Disulfide cyclization is a well-known procedure to impose conformational restriction to peptides undergoing backbone flexibility. Rigid conformations are induced only for small rings with a specific combination of amino acids. In this work. we present: a computational search of the backbone and backbone-dependent side-chain orientation of two series of linear and cyclic peptide analogs. The -C[XY]C- scaffold (where X,Y is arginine, aspartic acid or alanine residue) in Its open and (S,S) cyclic form was used for the design of the studied analogs Thidy-six compounds, resulting from the extension with one residue at either the N- or the C-termius were studied with classical MD. The local backbone conformation and the relative orientation of the X and Y side chains induced by either cyclization and/or the presence of file charged residues are discussed. From the present. study it is concluded that cyclization has a great impact on the synplanar orientation of the X and Y side chains in the (S,S)Ac-XCYC-NH(2) series of compounds while charge-charge Interaction has only a weak synergic effect. On the contrary, the antiplanar orientation is favored in the case of (S,S)Ac-CXCY-NH(2). Copyright (c) 2008 European Peptide Society and John Wiley & Sons, Ltd. (EN)

computational alanine scanning (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Journal of Peptide Science (EN)

2008

<Go to ISI>://000262016400005



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)