Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Electronic States of Epigallocatechin-3-Gallate in Water and in 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (Sodium Salt) Liposomes
Δημιουργός/Συγγραφέας:	Pires, Filipa [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Jones, Nykola C Hoffmann, Søren V Raposo, Maria
Ημερομηνία:	2025-01-27
Γλώσσα:	Αγγλικά
ISSN:	1422-0067
DOI:	10.3390/ijms26031084
Άλλο:	39940852
Περίληψη:	In this work, the spectroscopy of epigallocatechin-3-gallate (EGCG) and EGCG bonded to 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (sodium salt) (DPPG) lipid is studied both experimentally by combining high-resolution vacuum ultraviolet (VUV) photo-absorption measurements in the 4.0-9.0 eV energy range and by theoretical calculations using density functional theory (DFT) methodology. There is a good agreement between the experimental and theoretical data, and the inclusion of the solvent both implicitly and explicitly further improves this agreement. For all experimentally measured absorption bands observed in the VUV spectra of EGCG in water, assignments to the calculated electronic transitions are provided. The calculations reveal that the spectrum of DPPG-EGCG has an intense peak around 150 nm, which is in accordance with experimental data, and it is assigned to an electron transfer transition from resorcinol-pyrogallol groups to different smaller groups of the EGCG molecule. Finally, the increase in absorbance observed experimentally in the DPPG-EGCG spectrum can be associated with the interaction between the molecules.
Τίτλος πηγής δημοσίευσης:	International journal of molecular sciences
Τόμος/Κεφάλαιο:	26
Τεύχος:	3
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Βιοχημεία[EN] Biochemistry [EL] Φασματοσκοπία[EN] Spectroscopy
Λέξεις-Κλειδιά:	1,2-dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) (sodium salt) DPPG EGCG VUV electronic transitions epigallocatechin-3-gallate liposome molecular interaction water
Κάτοχος πνευματικών δικαιωμάτων:	© 2025 by the authors. Licensee MDPI, Basel, Switzerland.
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/ licenses/by/4.0/).
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.3390/ijms26031084
Σημειώσεις:	This research was funded by ASTRID2 synchrotron at ISA Aarhus University, Denmark, project number ISA-17-1052; by Fundação para a Ciência e a Tecnologia—FCT, Portugal, projects UIDB/04559/2020 and UIDP/04559/2020; and FCT scholarships grant number PD/BD/106036/2015. F.P. acknowledges the fellowship from the RABBIT Doctoral Programme (Portugal). D.T. acknowledges 12th Cy-Tera and Eastern Mediterranean production access resource allocation, HPC resource of Bibliotheca Alexandrina, ID: pro17b105s1. M.R. and D.T. acknowledge their participation in the EUSpec: Modern Tools for Spectroscopy on Advanced Materials: A European Modelling Platform, Materials, Physical and Nanosciences (MPNS) COST Action MP1306.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο