Conformational Study of the HIV-1 Reverse Transcriptase Inhibitor 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)

Conformational Study of the HIV-1 Reverse Transcriptase Inhibitor 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)

The conformations of the HIV-1 reverse transcriptase inhibitor 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine (HEPT) are calculated by semiempirical and mainly by ab initio methods in order to estimate the potential for the rotation around the carbon sulfur single bond. The results are compared...

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Veröffentlicht in:Biological chemistry 1999-02, Vol.380 (2), p.265-267
Hauptverfasser: Lawtrakul, L., Hannongbua, S., Beyer, A., Wolschann, P.
Format: Artikel
Sprache:eng
Schlagworte:
AIDS/HIV
Anti-HIV Agents - chemistry
HIV Reverse Transcriptase - antagonists & inhibitors
Humans
Molecular Structure
Reverse Transcriptase Inhibitors - chemistry
Thymine - analogs & derivatives
Thymine - chemistry
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container_title Biological chemistry
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creator Lawtrakul, L.
Hannongbua, S.
Beyer, A.
Wolschann, P.
description The conformations of the HIV-1 reverse transcriptase inhibitor 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine (HEPT) are calculated by semiempirical and mainly by ab initio methods in order to estimate the potential for the rotation around the carbon sulfur single bond. The results are compared to X-ray structures of HEPT associated to the HIV-1 reverse transcriptase. The NMR spectra of the compound are calculated to obtain some information about its structure in solution. The structure of HEPT in the complex is analysed to study the intermolecular interactions between the inhibitor and the surrounding protein, which determine the geometry of the inhibition complex.
doi_str_mv 10.1515/BC.1999.035
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source MEDLINE; De Gruyter journals
subjects AIDS/HIV
Anti-HIV Agents - chemistry
HIV Reverse Transcriptase - antagonists & inhibitors
Humans
Molecular Structure
Reverse Transcriptase Inhibitors - chemistry
Thymine - analogs & derivatives
Thymine - chemistry
title Conformational Study of the HIV-1 Reverse Transcriptase Inhibitor 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT)
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