Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling

Candida albicans is a pathogenic opportunistic yeast found in the human gut flora. It may also live outside of the human body, causing diseases ranging from minor to deadly. Candida albicans begins as a budding yeast that can become hyphae in response to a variety of environmental or biological trig...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Davood Gheidari, Morteza Mehrdad, Mahboubeh Ghahremani
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	Candida albicans QSAR biological activity MLR benzimidazoles Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/aa494da28fac413c9f62030b61fe0a76
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:aa494da28fac413c9f62030b61fe0a76
record_format	dspace
spelling	oai:doaj.org-article:aa494da28fac413c9f62030b61fe0a762021-12-01T14:12:45ZAzole Compounds as Inhibitors of Candida albicans: QSAR Modelling2296-264610.3389/fchem.2021.774416https://doaj.org/article/aa494da28fac413c9f62030b61fe0a762021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.774416/fullhttps://doaj.org/toc/2296-2646Candida albicans is a pathogenic opportunistic yeast found in the human gut flora. It may also live outside of the human body, causing diseases ranging from minor to deadly. Candida albicans begins as a budding yeast that can become hyphae in response to a variety of environmental or biological triggers. The hyphae form is responsible for the development of multidrug resistant biofilms, despite the fact that both forms have been associated to virulence Here, we have proposed a linear and SPA-linear quantitative structure activity relationship (QSAR) modeling and prediction of Candida albicans inhibitors. A data set that consisted of 60 derivatives of benzoxazoles, benzimidazoles, oxazolo (4, 5-b) pyridines have been used. In this study, that after applying the leverage analysis method to detect outliers’ molecules, the total number of these compounds reached 55. SPA-MLR model shows superiority over the multiple linear regressions (MLR) by accounting 90% of the Q2 of anti-fungus derivatives ‘activity. This paper focuses on investigating the role of SPA-MLR in developing model. The accuracy of SPA-MLR model was illustrated using leave-one-out (LOO). The mean effect of descriptors and sensitivity analysis show that RDF090u is the most important parameter affecting the as behavior of the inhibitors of Candida albicans.Davood GheidariMorteza MehrdadMahboubeh GhahremaniFrontiers Media S.A.articleCandida albicansQSARbiological activityMLRbenzimidazolesChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Candida albicans QSAR biological activity MLR benzimidazoles Chemistry QD1-999
spellingShingle	Candida albicans QSAR biological activity MLR benzimidazoles Chemistry QD1-999 Davood Gheidari Morteza Mehrdad Mahboubeh Ghahremani Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
description	Candida albicans is a pathogenic opportunistic yeast found in the human gut flora. It may also live outside of the human body, causing diseases ranging from minor to deadly. Candida albicans begins as a budding yeast that can become hyphae in response to a variety of environmental or biological triggers. The hyphae form is responsible for the development of multidrug resistant biofilms, despite the fact that both forms have been associated to virulence Here, we have proposed a linear and SPA-linear quantitative structure activity relationship (QSAR) modeling and prediction of Candida albicans inhibitors. A data set that consisted of 60 derivatives of benzoxazoles, benzimidazoles, oxazolo (4, 5-b) pyridines have been used. In this study, that after applying the leverage analysis method to detect outliers’ molecules, the total number of these compounds reached 55. SPA-MLR model shows superiority over the multiple linear regressions (MLR) by accounting 90% of the Q2 of anti-fungus derivatives ‘activity. This paper focuses on investigating the role of SPA-MLR in developing model. The accuracy of SPA-MLR model was illustrated using leave-one-out (LOO). The mean effect of descriptors and sensitivity analysis show that RDF090u is the most important parameter affecting the as behavior of the inhibitors of Candida albicans.
format	article
author	Davood Gheidari Morteza Mehrdad Mahboubeh Ghahremani
author_facet	Davood Gheidari Morteza Mehrdad Mahboubeh Ghahremani
author_sort	Davood Gheidari
title	Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
title_short	Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
title_full	Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
title_fullStr	Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
title_full_unstemmed	Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling
title_sort	azole compounds as inhibitors of candida albicans: qsar modelling
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/aa494da28fac413c9f62030b61fe0a76
work_keys_str_mv	AT davoodgheidari azolecompoundsasinhibitorsofcandidaalbicansqsarmodelling AT mortezamehrdad azolecompoundsasinhibitorsofcandidaalbicansqsarmodelling AT mahboubehghahremani azolecompoundsasinhibitorsofcandidaalbicansqsarmodelling
_version_	1718405079263870976

Azole Compounds as Inhibitors of Candida albicans: QSAR Modelling

Ejemplares similares