Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	2, 2′-Dihydroxybenzophenones and Derivatives. Efficient Synthesis and Structure Endoscopy by DFT and NMR. Credentials as Potent Antiinflammatory Agents
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter Kozielewicz P. [EL] Ζερβού, Μαρία[EN] Zervou, Maria Potamitis C. Kokkotou K. Rak B. Petrou A. Tsolaki E. Gavalas A. Geronikaki A. [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. Tsoungas P.G.
Εκδότης:	Wiley-Blackwell
Ημερομηνία:	2016
Γλώσσα:	Αγγλικά
ISSN:	2365-6549
DOI:	10.1002/slct.201600396
Περίληψη:	2,2’-dihydroxybenzophenones and derivatives have been synthesized directly or by oxidation of their incipiently obtained benzylic alcohols by diverse efficient methods. Oxime and N-acyl hydrazone derivatives have also been prepared. Their structure profile has been scrutinized by DFT/B3LYP-6-311++G** methodology, NMR spectroscopy and dihedral angle grid scan analysis. Energetically favorable conformations pointed to (i) an almost coplanar bifurcated 6-membered H bridge in ketones, (ii) a single 6-membered H bridge, accompanied by a 7-membered H bonding interaction in oximes and (iii) a single 6-membered H-bridge in hydrazones. In the latter case, a stable conformation with an additional 9-membered pseudo ring was also found. Highly deshielded protons in the NMR spectra are in accordance with the theoretically obtained findings on the H-bonded conformers. Significant anti-inflammatory activity of the compounds has been found by in vivo tests with their oxime and hydrazone derivatives showing the highest activity, hydrazone 11, in partucular, competing with marketed drugs. In silico docking studies point to the perspective potency of these structures as COX-1/COX-2 inhibitors.
Τίτλος πηγής δημοσίευσης:	ChemistrySelect
Τόμος/Κεφάλαιο:	1
Τεύχος:	10
Σελίδες:	2426-2438
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Οργανική χημεία[EN] Organic chemistry
Λέξεις-Κλειδιά:	2,2′-Dihydroxybenzophenones Anti-inflammatory Potential DFT N-Carbonyl Derivatives NMR Synthesis
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Σημειώσεις:	Polynano-Kripis 447963; University of Birmingham; Aristotle University of Thessaloniki
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο