Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives
Δημιουργός/Συγγραφέας:	Georgiou, Nikitas Cheilari, Antigoni Karta, Danai Chontzopoulou, Eleni Plavec, Janez [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Vassiliou, Stamatia [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas
Ημερομηνία:	2022-07-16
Γλώσσα:	Αγγλικά
ISSN:	1420-3049
DOI:	10.3390/molecules27144548
Άλλο:	35889421
Περίληψη:	The structure assignment and conformational analysis of the thiosemicarbazones, DKI21 and DKI24, were performed through homonuclear and heteronuclear 2D Nuclear Magnetic Resonance (NMR) spectroscopy (2D-COSY, 2D-NOESY, 2D-ROESY, 2D-HSQC, and 2D-HMBC) and quantum mechanics (QM) calculations, using Functional Density Theory (DFT). In addition, utilizing a combination of 2D-NOESY and 2D-ROESY spectra an exo structure was established for both of the analogs. This experimental results were confirmed by theoretical mechanistic studies, as the lowest minima conformations derived through DFT calculations were compatible with the spatial correlations observed in the 2D-NOESY and 2D-ROESY spectra. Finally, molecular binding experiments were performed to detect the potential targets for DKI21 and DKI24, derived from SwissAdme. In silico molecular binding experiments showed favorable binding energy values for the most of the enzymes studied. The ADMET calculations, using the preADMET and pKCSm software, showed that the two molecules appear as possible drug leads.
Τίτλος πηγής δημοσίευσης:	Molecules (Basel, Switzerland)
Τόμος/Κεφάλαιο:	27
Τεύχος:	14
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φασματοσκοπία[EN] Spectroscopy
Λέξεις-Κλειδιά:	DFT NMR spectroscopy molecular binding quantum mechanics thiosemicarbazones
EU Grant identifier:	P1-0242 J1-1704
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 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://www.mdpi.com/1420-3049/27/14/4548#app1-molecules-27-04548
Σημειώσεις:	Supporting information is available: https://www.mdpi.com/article/10.3390/molecules27144548/s1 J.P. acknowledges financial support of the Slovenian Research Agency [Grants Nos. P1-0242 and J1-1704]. The authors acknowledge the CERIC-ERIC 20217107 consortium for the access to experimental facilities and financial support. NMR studies were performed at the National and Kapodistrian University of Athens. Materials were supported by Special Account for Research Grants (SARG), National Kapodistrian University of Athens (NKUA).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο