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The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

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dc.abstract.enCyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the P-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method
dc.affiliationUniwersytet Warszawski
dc.contributor.authorWitkowski, Marcin
dc.contributor.authorKrólikowska, Agata
dc.contributor.authorDzwolak, Wojciech
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorPawlędzio, Sylwia
dc.contributor.authorTrzybiński, Damian
dc.date.accessioned2024-01-26T10:48:41Z
dc.date.available2024-01-26T10:48:41Z
dc.date.copyright2023-08-05
dc.date.issued2023
dc.description.accesstimeAT_PUBLICATION
dc.description.financeNie dotyczy
dc.description.number15
dc.description.versionFINAL_PUBLISHED
dc.description.volume28
dc.identifier.doi10.3390/MOLECULES28155902
dc.identifier.issn1420-3049
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123192
dc.identifier.weblinkhttps://www.mdpi.com/1420-3049/28/15/5902/pdf
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofMolecules
dc.relation.pages5902
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.encyclic dipeptides
dc.subject.enX-ray diffraction
dc.subject.enstructure determination
dc.subject.envibrational spectroscopy
dc.subject.enRaman spectroscopy
dc.subject.enDFT modeling
dc.titleThe Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State
dc.typeJournalArticle
dspace.entity.typePublication