Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Conformational Properties of New Thiosemicarbazone and Thiocarbohydrazone Derivatives and Their Possible Targets
Δημιουργός/Συγγραφέας:	Georgiou, Nikitas Katsogiannou, Aikaterini Skourtis, Dimitrios Iatrou, Hermis [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Vassiliou, Stamatia Javornik, Uroš Plavec, Janez [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas
Ημερομηνία:	2022-04-14
Γλώσσα:	Αγγλικά
ISSN:	1420-3049
DOI:	10.3390/molecules27082537
Άλλο:	35458736
Περίληψη:	The structure assignment and conformational analysis of thiosemicarbazone KKI15 and thiocarbohydrazone KKI18 were performed through homonuclear and heteronuclear 2D Nuclear Magnetic Resonance (NMR) spectroscopy (2D-COSY, 2D-NOESY, 2D-HSQC, and 2D-HMBC) and quantum mechanics (QM) calculations using Functional Density Theory (DFT). After the structure identification of the compounds, various conformations of the two compounds were calculated using DFT. The two molecules showed the most energy-favorable values when their two double bonds adopted the E configuration. These configurations were compatible with the spatial correlations observed in the 2D-NOESY spectrum. In addition, due to the various isomers that occurred, the energy of the transition states from one isomer to another was calculated. Finally, molecular binding experiments were performed to detect potential targets for KKI15 and KKI18 derived from SwissAdme. In silico molecular binding experiments showed favorable binding energy values for all four enzymes studied. The strongest binding energy was observed in the enzyme butyrylcholinesterase. 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:	8
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φασματοσκοπία[EN] Spectroscopy [EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry
Λέξεις-Κλειδιά:	Thiosemicarbazones Thiocarbohydrazones NMR spectroscopy Quantum mechanics Molecular binding Density Functional Theory (DFT)
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 με ανοικτή πρόσβαση (link):	https://www.mdpi.com/1420-3049/27/8/2537
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο