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Titolo:
Molecular calculations on the conformation of the HIV-1 reverse transcriptase inhibitor 1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine (HEPT)
Autore:
Lawtrakul, L; Hannongbua, S; Beyer, A; Wolschann, P;
Indirizzi:
Univ Vienna, Inst Theoret Chem & Strahlenchem, A-1090 Vienna, Austria UnivVienna Vienna Austria A-1090 & Strahlenchem, A-1090 Vienna, Austria Kasetsart Univ, Fac Sci, Dept Chem, Bangkok 10900, Thailand Kasetsart Univ Bangkok Thailand 10900 Dept Chem, Bangkok 10900, Thailand Res Inst Mol Pathol, A-1030 Vienna, Austria Res Inst Mol Pathol Vienna Austria A-1030 Pathol, A-1030 Vienna, Austria
Titolo Testata:
MONATSHEFTE FUR CHEMIE
fascicolo: 11, volume: 130, anno: 1999,
pagine: 1347 - 1363
SICI:
0026-9247(199911)130:11<1347:MCOTCO>2.0.ZU;2-2
Fonte:
ISI
Lingua:
ENG
Soggetto:
NONNUCLEOSIDE INHIBITORS; ANTI-HIV-1 AGENTS; DESIGN; 1-<(2-HYDROXYETHOXY)METHYL>-6-(PHENYLTHIO)THYMINE; ANALOGS; POTENT;
Keywords:
non-nucleoside HIV-1 reverse transcriptase inhibitors; HEPT; molecular calculations; ab initio calculations; density functional theory; docking experiments;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Wolschann, P Univ Vienna, Inst Theoret Chem & Strahlenchem, Waehringer Guertel 18, A-1090 Vienna, Austria Univ Vienna Waehringer Guertel 18 Vienna Austria A-1090 tria
Citazione:
L. Lawtrakul et al., "Molecular calculations on the conformation of the HIV-1 reverse transcriptase inhibitor 1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine (HEPT)", MONATS CHEM, 130(11), 1999, pp. 1347-1363

Abstract

1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine (HEPT) is an effective inhibitor of HIV-1 reverse transcriptase. Its conformations were analyzed bymolecular calculations in order to gain some information about the energetical minima and the rotational barrier around the carbon-sulfur single bond. The calculated structures were compared to the results of X-ray investigations on HEPT associated with HIV-1 reverse transcriptase. The NMR spectra of HEPT were calculated to obtain information about its structure in solution. The conformation of the molecules in the complex was analyzed with respect to the intermolecular interactions between the inhibitor and the surrounding protein which determines the geometry of the inhibition complex. Docking simulations were performed to rationalize the experimentally estimated structure of HEPT in the complex.

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Documento generato il 29/03/20 alle ore 01:51:19