Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Crucial effect of hydration in a model for the antiepileptic vigabatrin and the prosthetic group interaction
Autore:
Giambiagi, M; de Giambiagi, MS; Neto, MD;
Indirizzi:
Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, Brazil Ctr Brasileiro Pesquisas Fis Rio De Janeiro Brazil BR-22290180 BC Brazil Univ Brasilia, Inst Quim, BR-70910900 Brasilia, DF, Brazil Univ Brasilia Brasilia DF Brazil BR-70910900 BC10900 Brasilia, DF, Brazil
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 22, volume: 3, anno: 2001,
pagine: 5059 - 5062
SICI:
1463-9076(2001)3:22<5059:CEOHIA>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
AMINOBUTYRIC-ACID AMINOTRANSFERASE; NUCLEIC-ACIDS; BOND INDEXES; FORCE-FIELD; INACTIVATION; MECHANISMS; INHIBITOR; PROTEINS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
32
Recensione:
Indirizzi per estratti:
Indirizzo: Giambiagi, M Ctr Brasileiro Pesquisas Fis, Rua Dr Xavier Siguard 150, BR-22290180 Rio De Janeiro, Brazil Ctr Brasileiro Pesquisas Fis Rua Dr Xavier Siguard 150 Rio De Janeiro Brazil BR-22290180 BC
Citazione:
M. Giambiagi et al., "Crucial effect of hydration in a model for the antiepileptic vigabatrin and the prosthetic group interaction", PHYS CHEM P, 3(22), 2001, pp. 5059-5062

Abstract

The feasibility of a model for the first step of the interaction between the antiepileptic VGB (gamma -vinyl GABA) and the prosthetic group PLP (pyridoxal phosphate) is studied. In this model, CgammaH in VGB is oriented towards the center of the PLP ring prior to a Schiff base formation between them. Hydration is mimicked through first molecular mechanics and then molecular dynamics, both with the Amber force field. The first hydration shell of six water molecules is shown to play a crucial role. Hydrogen bonds are formed between them and (a) the carboxyl VGB group and (b) the phosphate PLP group. The corresponding 3-center MO bond indices have, accordingly, significant values.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 11/07/20 alle ore 04:10:13