A multidisciplinary study of 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors

Autor:	Jaida Begum, Pál Gergely, Maria C. Kokolaki, Thomas A. Barkas, George A. Stravodimos, Ádám Sipos, Eszter Szennyes, Vassiliki T. Skamnaki, Efthimios Kyriakis, Sándor Kun, Joseph Hayes, Colin Moffatt, Tibor Docsa, László Somsák, Alkistis Gkerdi, Evgenia C.V. Stamati, Katalin E. Szabó, Myrto S. Patraskaki, Demetres D. Leonidas, Éva Bokor
Jazyk:	angličtina
Rok vydání:	2018
Předmět:	Models Molecular 0301 basic medicine Kinetics Crystallography X-Ray Ligands 01 natural sciences Structure-Activity Relationship 03 medical and health sciences chemistry.chemical_compound Glycogen phosphorylase Természettudományok Drug Discovery Humans Transferase Tetrazole Enzyme Inhibitors Kémiai tudományok Pharmacology F990 Dose-Response Relationship Drug Molecular Structure 010405 organic chemistry Ligand Aryl Glycogen Phosphorylase Organic Chemistry 1 2 4-Triazole General Medicine Triazoles 0104 chemical sciences 3. Good health Crystallography 030104 developmental biology chemistry Docking (molecular) Quantum Theory Caco-2 Cells
Zdroj:	European Journal of Medicinal Chemistry
ISSN:	0223-5234
Popis:	3-(β-d-Glucopyranosyl)-5-substituted-1,2,4-triazoles have been revealed as an effective scaffold for the development of potent glycogen phosphorylase (GP) inhibitors but with the potency very sensitive to the nature of the alkyl/aryl 5-substituent (Kun et al., Eur. J. Med. Chem. 2014, 76, 567). For a training set of these ligands, quantum mechanics-polarized ligand docking (QM-PLD) demonstrated good potential to identify larger differences in potencies (predictive index PI = 0.82) and potent inhibitors with K 's
Databáze:	OpenAIRE
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