Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

Arginase, a drug target for the treatment of leishmaniasis, is involved in the biosynthesis of polyamines. Flavonoids are interesting natural compounds found in many foods and some of them may inhibit this enzyme. The MetIDB database containing 5667 compounds was screened using an EIIP/AQVN filter a...

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Autores principales: Glisic, Sanja, Sencanski, Milan, Perovic, Vladimir, Stevanovic, Strahinja, García-Sosa, Alfonso T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274217/
https://www.ncbi.nlm.nih.gov/pubmed/27164067
http://dx.doi.org/10.3390/molecules21050589
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author Glisic, Sanja
Sencanski, Milan
Perovic, Vladimir
Stevanovic, Strahinja
García-Sosa, Alfonso T.
author_facet Glisic, Sanja
Sencanski, Milan
Perovic, Vladimir
Stevanovic, Strahinja
García-Sosa, Alfonso T.
author_sort Glisic, Sanja
collection PubMed
description Arginase, a drug target for the treatment of leishmaniasis, is involved in the biosynthesis of polyamines. Flavonoids are interesting natural compounds found in many foods and some of them may inhibit this enzyme. The MetIDB database containing 5667 compounds was screened using an EIIP/AQVN filter and 3D QSAR to find the most promising candidate compounds. In addition, these top hits were screened in silico versus human arginase and an anti-target battery consisting of cytochromes P450 2a6, 2c9, 3a4, sulfotransferase, and the pregnane-X-receptor in order to flag their possible interactions with these proteins involved in the metabolism of substances. The resulting compounds may have promise to be further developed for the treatment of leishmaniasis.
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spelling pubmed-62742172018-12-28 Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets Glisic, Sanja Sencanski, Milan Perovic, Vladimir Stevanovic, Strahinja García-Sosa, Alfonso T. Molecules Article Arginase, a drug target for the treatment of leishmaniasis, is involved in the biosynthesis of polyamines. Flavonoids are interesting natural compounds found in many foods and some of them may inhibit this enzyme. The MetIDB database containing 5667 compounds was screened using an EIIP/AQVN filter and 3D QSAR to find the most promising candidate compounds. In addition, these top hits were screened in silico versus human arginase and an anti-target battery consisting of cytochromes P450 2a6, 2c9, 3a4, sulfotransferase, and the pregnane-X-receptor in order to flag their possible interactions with these proteins involved in the metabolism of substances. The resulting compounds may have promise to be further developed for the treatment of leishmaniasis. MDPI 2016-05-05 /pmc/articles/PMC6274217/ /pubmed/27164067 http://dx.doi.org/10.3390/molecules21050589 Text en © 2016 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Glisic, Sanja
Sencanski, Milan
Perovic, Vladimir
Stevanovic, Strahinja
García-Sosa, Alfonso T.
Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title_full Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title_fullStr Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title_full_unstemmed Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title_short Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets
title_sort arginase flavonoid anti-leishmanial in silico inhibitors flagged against anti-targets
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274217/
https://www.ncbi.nlm.nih.gov/pubmed/27164067
http://dx.doi.org/10.3390/molecules21050589
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