A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.

Our research is aimed at devising and assessing a computational approach to evaluate the affinity of endocrine active substances (EASs) and their metabolites towards the ligand binding domain (LBD) of the androgen receptor (AR) in three distantly related species: human, rat, and zebrafish. We comput...

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Autores principales:	Corrado Lodovico Galli, Cristina Sensi, Amos Fumagalli, Chiara Parravicini, Marina Marinovich, Ivano Eberini
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2014
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/35f79a3d4760470ca067d41b67542dd8
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spelling	oai:doaj.org-article:35f79a3d4760470ca067d41b67542dd82021-11-25T06:05:15ZA computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.1932-620310.1371/journal.pone.0104822https://doaj.org/article/35f79a3d4760470ca067d41b67542dd82014-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/25111804/?tool=EBIhttps://doaj.org/toc/1932-6203Our research is aimed at devising and assessing a computational approach to evaluate the affinity of endocrine active substances (EASs) and their metabolites towards the ligand binding domain (LBD) of the androgen receptor (AR) in three distantly related species: human, rat, and zebrafish. We computed the affinity for all the selected molecules following a computational approach based on molecular modelling and docking. Three different classes of molecules with well-known endocrine activity (iprodione, procymidone, vinclozolin, and a selection of their metabolites) were evaluated. Our approach was demonstrated useful as the first step of chemical safety evaluation since ligand-target interaction is a necessary condition for exerting any biological effect. Moreover, a different sensitivity concerning AR LBD was computed for the tested species (rat being the least sensitive of the three). This evidence suggests that, in order not to over-/under-estimate the risks connected with the use of a chemical entity, further in vitro and/or in vivo tests should be carried out only after an accurate evaluation of the most suitable cellular system or animal species. The introduction of in silico approaches to evaluate hazard can accelerate discovery and innovation with a lower economic effort than with a fully wet strategy.Corrado Lodovico GalliCristina SensiAmos FumagalliChiara ParraviciniMarina MarinovichIvano EberiniPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 9, Iss 8, p e104822 (2014)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Corrado Lodovico Galli Cristina Sensi Amos Fumagalli Chiara Parravicini Marina Marinovich Ivano Eberini A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
description	Our research is aimed at devising and assessing a computational approach to evaluate the affinity of endocrine active substances (EASs) and their metabolites towards the ligand binding domain (LBD) of the androgen receptor (AR) in three distantly related species: human, rat, and zebrafish. We computed the affinity for all the selected molecules following a computational approach based on molecular modelling and docking. Three different classes of molecules with well-known endocrine activity (iprodione, procymidone, vinclozolin, and a selection of their metabolites) were evaluated. Our approach was demonstrated useful as the first step of chemical safety evaluation since ligand-target interaction is a necessary condition for exerting any biological effect. Moreover, a different sensitivity concerning AR LBD was computed for the tested species (rat being the least sensitive of the three). This evidence suggests that, in order not to over-/under-estimate the risks connected with the use of a chemical entity, further in vitro and/or in vivo tests should be carried out only after an accurate evaluation of the most suitable cellular system or animal species. The introduction of in silico approaches to evaluate hazard can accelerate discovery and innovation with a lower economic effort than with a fully wet strategy.
format	article
author	Corrado Lodovico Galli Cristina Sensi Amos Fumagalli Chiara Parravicini Marina Marinovich Ivano Eberini
author_facet	Corrado Lodovico Galli Cristina Sensi Amos Fumagalli Chiara Parravicini Marina Marinovich Ivano Eberini
author_sort	Corrado Lodovico Galli
title	A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
title_short	A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
title_full	A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
title_fullStr	A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
title_full_unstemmed	A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
title_sort	computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.
publisher	Public Library of Science (PLoS)
publishDate	2014
url	https://doaj.org/article/35f79a3d4760470ca067d41b67542dd8
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A computational approach to evaluate the androgenic affinity of iprodione, procymidone, vinclozolin and their metabolites.

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