Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	In Silico Docking and Spectroscopic Evaluation of a Thiocarbohydrazone Derivative: Structural Elucidation and Enzyme Inhibitory Mechanisms
Δημιουργός/Συγγραφέας:	Karatzia, Maria Georgiou, Nikitas Apostolou, Ektoras Vasileios Papamichalis, Eleftherios Hayes, Sophia C [EL] Μαυρομούστακος, Θωμάς[EN] Mavromoustakos, Thomas [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2026-07-17
Γλώσσα:	Αγγλικά
ISSN:	1424-8247
DOI:	10.3390/ph19071108
Άλλο:	42515789
Περίληψη:	Objectives: Thiocarbohydrazones represent an important class of Schiff base derivatives with versatile chemical and biological properties. Methods: Herein, we present a combined in silico spectroscopic and molecular docking investigation of N'-benzylidenehydrazinecarbothiohydrazide (1). Results: Conformational docking studies were conducted against cathepsin B, acetylcholinesterase, HER2, protein kinase C, and protein kinase A. The compound displayed favorable binding affinities and key interactions within the catalytic sites of all targets, with the strongest predicted binding observed for acetylcholinesterase. Notably, all conformers exhibited higher affinity for protein kinase C than the reference inhibitor balanol, and hydroxylation led to an approximately 10% enhancement in docking performance. Density functional theory (DFT) calculations were employed to analyze vibrational properties, and IR and Raman spectra were computed to elucidate structural features and conformational behavior. Conclusions: The integrated spectroscopic and docking analyses provide mechanistic insights into ligand-target interactions and support rational drug design. These findings identify thiocarbohydrazone derivatives as promising multi-target candidates for the development of enzyme inhibitors relevant to neurodegenerative, oncological, and inflammatory diseases.
Τίτλος πηγής δημοσίευσης:	Pharmaceuticals (Basel, Switzerland)
Τόμος/Κεφάλαιο:	19
Τεύχος:	7
Θεματική Κατηγορία:	[EL] Φασματοσκοπία[EN] Spectroscopy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φαρμακευτική χημεία[EN] Pharmaceutical chemistry
Λέξεις-Κλειδιά:	DFT IR/raman analysis molecular docking thiocarbohydrazone
Κάτοχος πνευματικών δικαιωμάτων:	© 2026 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.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.3390/ph19071108
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο