Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Investigating the Complexation Propensity of Self-Assembling Dipeptides with the Anticancer Peptide-Drug Bortezomib: A Computational Study
Δημιουργός/Συγγραφέας:	Divanach, Peter Fanouraki, Eirini Mitraki, Anna Harmandaris, Vagelis [EL] Ρισσάνου, Αναστασία[EN] Rissanou, Anastassia
Ημερομηνία:	2023
Γλώσσα:	Αγγλικά
ISSN:	1744-683X 1744-6848
DOI:	10.1039/D3SM00930K
Περίληψη:	The investigation of potential self-assembled peptides as carriers for the anticancer drug Bortezomib delivery is the topic of the present study. The self-assembly of Bortezomib in water is examined using all-atom molecular dynamics simulations and corresponding experimental evidence from FESEM experiments. In addition, a series of dipeptides of similar chemical formula with Bortezomib with hydrogel-forming ability, are being investigated for their propensity to bind to the drug molecule. Dipeptides are sorted in two classes, the protected FF (Fmoc-FF and Z-FF) and the LF-based (Cyclo-LF and LF) ones. The thermodynamic stability of the complexes formed in an aqueous environment, as well as key morphological features of the nanoassemblies are investigated at the molecular level. Binding enthalpy between Bortezomib and dipeptides follows the increasing order: LF < Cyclo-LF < Fmoc-FF < Z-FF in both van der Waals and electrostatic contributions. Protected FF dipeptides have a higher affinity for the drug molecule, which will favor its entrapment, giving them an edge over the LF based dipeptides. By evaluating the various measures, regarding both the binding between the two components and the eventual ability of controlled drug release, we conclude that the protected FF class is more suitable candidate for drug release of Bortezomib, whereas among its two members, Fmoc-FF appears more promising. The selection of the optimal candidates based on the present computational study will act as a stepping stone for future detailed experimental studies involving the encapsulation and controlled release of Bortezmib both in vitro and in vivo.
Τίτλος πηγής δημοσίευσης:	Soft Matter
Θεματική Κατηγορία:	[EL] Νεοπλάσματα. Όγκοι. Ογκολογία (περ. Καρκίνος, κακινογόνες ουσίες)[EN] Neoplasms. Tumors. Oncology (Incl.cancer, carcinogens) [EL] Φαρμακευτική[EN] Pharmacy and materia medica [EL] Νανοτεχνολογία[EN] Nanotechnology
Λέξεις-Κλειδιά:	Anticancer drug Bortezomib Molecular Dynamics Simulation
Κάτοχος πνευματικών δικαιωμάτων:	© 2023 The Royal Society of Chemistry
Όροι και προϋποθέσεις δικαιωμάτων:	This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.rsc.org/en/Content/ArticleLanding/2023/SM/D3SM00930K
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο