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Titolo:
X-RAY CRYSTAL-STRUCTURE, PARTITIONING BEHAVIOR, AND MOLECULAR MODELING STUDY OF PIRACETAM-TYPE NOOTROPICS - INSIGHTS INTO THE PHARMACOPHORE
Autore:
ALTOMARE C; CELLAMARE S; CAROTTI A; CASINI G; FERAPPI M; GAVUZZO E; MAZZA F; CARRUPT PA; GAILLARD P; TESTA B;
Indirizzi:
UNIV BARI,DIPARTIMENTO FARMACO CHIM I-70125 BARI ITALY UNIV BARI,DIPARTIMENTO FARMACO CHIM I-70125 BARI ITALY UNIV LAQUILA,DIPARTIMENTO CHIM I-67010 LAQUILA ITALY CNR,IST STRUTTURIST CHIM I-00016 MONTEROTONDO ITALY UNIV LAUSANNE,ECOLE PHARM,INST CHIM THERAPEUT,BEP CH-1015 LAUSANNE SWITZERLAND
Titolo Testata:
Journal of medicinal chemistry
fascicolo: 1, volume: 38, anno: 1995,
pagine: 170 - 179
SICI:
0022-2623(1995)38:1<170:XCPBAM>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
AMNESIA-REVERSAL ACTIVITY; CONFORMATIONAL SEARCHING METHODS; LONG-TERM POTENTIATION; COGNITION ENHANCERS; HIPPOCAMPAL SLICES; SERIES; INDISCRIMINATE; COEFFICIENTS; OXIRACETAM; ALGORITHM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
52
Recensione:
Indirizzi per estratti:
Citazione:
C. Altomare et al., "X-RAY CRYSTAL-STRUCTURE, PARTITIONING BEHAVIOR, AND MOLECULAR MODELING STUDY OF PIRACETAM-TYPE NOOTROPICS - INSIGHTS INTO THE PHARMACOPHORE", Journal of medicinal chemistry, 38(1), 1995, pp. 170-179

Abstract

To detect possible molecular determinants of amnesia-reverting activity, the conformational properties of a number of rigid and flexible piracetam-type cognition enhancers have been assessed by X-ray diffraction, NMR spectroscopy, and ab initio and high-temperature-quenched molecular dynamics (QMD) calculations. The structures of the preferred conformers in solution derived from H-1-NMR spectral analysis were in good agreement with those found by QMD calculations. interestingly, the calculation of the average molecular lipophilicity potential on the water-accessible surface of the selected conformers was helpful in interpreting the partitioning behavior observed by measuring octanol-water partition coefficients and capacity factors in reversed-phase high-performance liquid chromatography. While lipophilicity does not play a relevant role, the distance between polar groups, accounted for by the distance between carbonyl oxygens, emerges as a factor, among others, which should influence the amnesia-reversal activity of piracetam-type nootropics.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 23/09/20 alle ore 09:33:35