Show simple item record

dc.contributorFen Edebiyat Fakültesi / Faculty of Letters and Sciences Fizik / Physicstr_TR
dc.contributor.authorKecel Gündüz, Serda
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorÖzel, Ayşen E.
dc.date.accessioned2018-09-04T06:54:12Z
dc.date.available2018-09-04T06:54:12Z
dc.date.issued2018
dc.identifier36tr_TR
dc.identifier36tr_TR
dc.identifier36tr_TR
dc.identifier.urihttps://doi.org/10.1080/07391102.2017.1356240
dc.identifier.urihttps://hdl.handle.net/11413/2618
dc.description.abstractThe theoretically possible stable conformer of the cyclic heptapeptide, that has significant anti-metastatic activity, was examined by conformational analysis followed by DFT calculations. Experimental infrared and Raman spectroscopy, together with theoretical DFT (6-31G (d,p) basis set)-based quantum chemical calculations, have been used to understand the structural and spectral characteristics of cyclo(Gly-Arg-Gly-Asp-Ser-Pro-Ala) {cyclo(GRGDSPA)}. A complete analysis of the vibrational spectrum has been reported on the basis of potential energy distribution (PED%) data of the vibrational modes. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound. The simulated spectra satisfactorily coincide with the experimental spectra. In addition, molecular electrostatic potential and frontier molecular orbital analysis were investigated using theoretical calculations. The stability of the molecule, arising from hyperconjugative interaction and charge delocalization, has been analyzed using natural bond orbital analysis and a high E(2) value reveals the presence of strong interaction between donors and acceptors. Molecular docking studies with fibronectin were performed on cyclo(GRGDSPA) in order to understand its inhibitory nature. The results indicate that the docked ligand {cyclo(GRGDSPA)} forms a stable complex with human fibronectin and gives a binding affinity value of −7.7 kcal/mol, which points out that cyclo(GRGDSPA) might exhibit inhibitory activity against the attachment of melanoma cells to human fibronectin.tr_TR
dc.language.isoen_UStr_TR
dc.publisherTaylor and Francis Onlinetr_TR
dc.relationJournal of Biomolecular Structure and Dynamicstr_TR
dc.subjectcyclic dipeptidestr_TR
dc.subjectcyclo(GRGDSPA)tr_TR
dc.subjectDFT calculationstr_TR
dc.subjectNBO analysistr_TR
dc.subjectvibrational analysistr_TR
dc.titleStructural analysis, spectroscopic characterization and molecular docking studies of the cyclic heptapeptidetr_TR
dc.typeArticletr_TR
dc.contributor.authorID110526tr_TR
dc.contributor.authorID10127tr_TR
dc.contributor.authorID110745tr_TR
dc.identifier.wos439890000017
dc.identifier.wos439890000017en
dc.identifier.scopus2-s2.0-85026852355
dc.identifier.scopus2-s2.0-85026852355en
dc.identifier.pubmed28714807
dc.identifier.pubmed28714807en


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record