Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center

Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center

Abstract: Ab initio quantum chemical calculations have been applied to the study of the molecular structure of phenol derivatives and oligomers produced during peroxidasecatalyzed oxidation. The interaction of substrates and oligomers with Arthromyces ramosus peroxidase was analyzed by docking metho...

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Bibliographic Details
Main Authors: Juozas Kulys, Arturas Ziemys
Format: Article
Language:English
Published: MDPI AG 2005-10-01
Series:International Journal of Molecular Sciences
Subjects:
Ab initio
docking
peroxidase
phenol
oligomer
Online Access:http://www.mdpi.com/1422-0067/6/9/245/
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spelling doaj-0f7a83b27850478c8edf85d7c1931b022020-11-25T02:51:26ZengMDPI AGInternational Journal of Molecular Sciences1422-00672005-10-016924525610.3390/i6090245Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active CenterJuozas KulysArturas ZiemysAbstract: Ab initio quantum chemical calculations have been applied to the study of the molecular structure of phenol derivatives and oligomers produced during peroxidasecatalyzed oxidation. The interaction of substrates and oligomers with Arthromyces ramosus peroxidase was analyzed by docking methods. The most possible interaction site of oligomers is an active center of the peroxidase. The complexation energy increases with increasing oligomer length. However, the complexed oligomers do not form a precise (for the reaction) hydrogen bonding network in the active center of the enzyme. It seems likely that strong but non productive docking of the oligomers determines peroxidase inhibition during the reaction.http://www.mdpi.com/1422-0067/6/9/245/Ab initiodockingperoxidasephenololigomer
collection DOAJ
language English
format Article
sources DOAJ
author Juozas Kulys
Arturas Ziemys
spellingShingle Juozas Kulys
Arturas Ziemys
Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
International Journal of Molecular Sciences
Ab initio
docking
peroxidase
phenol
oligomer
author_facet Juozas Kulys
Arturas Ziemys
author_sort Juozas Kulys
title Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
title_short Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
title_full Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
title_fullStr Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
title_full_unstemmed Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
title_sort inhibition of heme peroxidase during phenol derivatives oxidation. possible molecular cloaking of the active center
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2005-10-01
description Abstract: Ab initio quantum chemical calculations have been applied to the study of the molecular structure of phenol derivatives and oligomers produced during peroxidasecatalyzed oxidation. The interaction of substrates and oligomers with Arthromyces ramosus peroxidase was analyzed by docking methods. The most possible interaction site of oligomers is an active center of the peroxidase. The complexation energy increases with increasing oligomer length. However, the complexed oligomers do not form a precise (for the reaction) hydrogen bonding network in the active center of the enzyme. It seems likely that strong but non productive docking of the oligomers determines peroxidase inhibition during the reaction.
topic Ab initio
docking
peroxidase
phenol
oligomer
url http://www.mdpi.com/1422-0067/6/9/245/
work_keys_str_mv AT juozaskulys inhibitionofhemeperoxidaseduringphenolderivativesoxidationpossiblemolecularcloakingoftheactivecenter
AT arturasziemys inhibitionofhemeperoxidaseduringphenolderivativesoxidationpossiblemolecularcloakingoftheactivecenter
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