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Titolo:
A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach
Autore:
Gritsch, S; Guccione, S; Hoffmann, RM; Cambria, A; Raciti, G; Langer, T;
Indirizzi:
Univ Catania, Dipartimento Sci Farmaceut, I-95125 Catania, Italy Univ Catania Catania Italy I-95125 Sci Farmaceut, I-95125 Catania, Italy Innsbruck Univ, Dept Pharmaceut Chem, Inst Pharm, A-6020 Innsbruck, Austria Innsbruck Univ Innsbruck Austria A-6020 Pharm, A-6020 Innsbruck, Austria Parc Club Orsay Univ, F-91898 Orsay, France Parc Club Orsay Univ Orsay France F-91898 ay Univ, F-91898 Orsay, France Univ Catania, Dipartimento Sci Chim, Sect Biochem & Mol Biol, I-95125 Catania, Italy Univ Catania Catania Italy I-95125 em & Mol Biol, I-95125 Catania, Italy
Titolo Testata:
JOURNAL OF ENZYME INHIBITION
fascicolo: 3, volume: 16, anno: 2001,
pagine: 199 -
SICI:
8755-5093(2001)16:3<199:A3QSOM>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
PARKINSONS-DISEASE; BIOLOGICAL-ACTIVITIES; THIAZOLE DERIVATIVES; SELECTIVE INHIBITORS; POTENT; SITE; IDENTIFICATION; RECOGNITION; BRAIN;
Keywords:
catalyst software; thiazole and thiosemicarbazide derivatives; MAO-B inhibitors; 3D database searching;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Citazioni:
44
Recensione:
Indirizzi per estratti:
Indirizzo: Guccione, S Univ Catania, Dipartimento Sci Farmaceut, Viale Andrea Doria 6,Ed 2 Citta Univ, I-95125 Catania, Italy Univ Catania Viale Andrea Doria 6,Ed 2 Citta Univ Catania Italy I-95125
Citazione:
S. Gritsch et al., "A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach", J ENZ INHIB, 16(3), 2001, pp. 199

Abstract

A molecular modelling study was performed using the CATALYST software package on a dataset of 100 thiosemicarbazide and thiazole derivatives acting as MAO-B irreversible inhibitors in order to, (i) better elucidate the possible role of the ligand features which are significant for binding and (ii) generate chemical features based pharmacophore models which were subsequently used as 3D queries for database searching. Based on known MAO-B inhibitors, pharmacophore hypotheses were created in order to find similarities between the thiazoles and thiosemicarbazides andidentify the key sub-structures most likely to be significant for high MAO-B inhibitory activity.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/07/20 alle ore 18:29:55