Computational studies on the backbone-dependent side-chain orientation induced by the (S,S)-CXC motif
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Ημερομηνία
Συγγραφείς
Stavrakoudis, A.
Tsikaris, V.
Τίτλος Εφημερίδας
Περιοδικό ISSN
Τίτλος τόμου
Εκδότης
Περίληψη
Τύπος
Είδος δημοσίευσης σε συνέδριο
Είδος περιοδικού
peer reviewed
Είδος εκπαιδευτικού υλικού
Όνομα συνεδρίου
Όνομα περιοδικού
Journal of Peptide Science
Όνομα βιβλίου
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Έκδοση βιβλίου
Συμπληρωματικός/δευτερεύων τίτλος
Περιγραφή
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.
Περιγραφή
Λέξεις-κλειδιά
computational alanine scanning, backbone-dependent orientation, charge-charge interaction, computer simulation, cyclic peptides, disulfide cyclization, molecular dynamics, side-chain conformation, opioid receptor pharmacophore, tetrapeptide tyr-c<d-cys-phe-d-pen>oh jom-13, molecular-dynamics simulations, cyclic-peptides, active-site, cxxc motif, model, tool, replacements, prediction
Θεματική κατηγορία
Παραπομπή
Σύνδεσμος
<Go to ISI>://000262016400005
http://onlinelibrary.wiley.com/store/10.1002/psc.1066/asset/1066_ftp.pdf?v=1&t=h0f8tfto&s=72b36695721c4cf92ed203299dcec581a2780a66
http://onlinelibrary.wiley.com/store/10.1002/psc.1066/asset/1066_ftp.pdf?v=1&t=h0f8tfto&s=72b36695721c4cf92ed203299dcec581a2780a66
Γλώσσα
en
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Όνομα επιβλέποντος
Εξεταστική επιτροπή
Γενική Περιγραφή / Σχόλια
Ίδρυμα και Σχολή/Τμήμα του υποβάλλοντος
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας