Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGuimarães, Maria C.-
Autor(es): dc.creatorDuarte, Mariene H.-
Autor(es): dc.creatorSilla, Josué M.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:30:35Z-
Data de disponibilização: dc.date.available2026-02-09T12:30:35Z-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2016-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/32799-
Fonte completa do material: dc.identifierhttps://www.beilstein-journals.org/bjoc/articles/12/76-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1162715-
Descrição: dc.descriptionAn intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformational choice can cause misinterpretation of the QSAR model. The present computational work reports the conformational analysis of the volatile anesthetic isoflurane (2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane) in the gas phase and also in polar and nonpolar implicit and explicit solvents to show that stable minima (ruled by intramolecular interactions) do not necessarily coincide with the bioconformation (ruled by enzyme induced fit). Consequently, a QSAR model based on two-dimensional chemical structures was built and exhibited satisfactory modeling/prediction capability and interpretability, then suggesting that these 2D MD´s can be advantageous over some three-dimensional descriptors.-
Idioma: dc.languageen-
Publicador: dc.publisherACS Publications-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Organic Chemistry-
Palavras-chave: dc.subjectHalogenated anesthetics-
Palavras-chave: dc.subjectConformational analysis-
Palavras-chave: dc.subjectIsoflurane-
Palavras-chave: dc.subjectTheoretical calculations-
Palavras-chave: dc.subjectVolatile anesthetics-
Palavras-chave: dc.subjectAnestésicos halogenados-
Palavras-chave: dc.subjectAnálise conformacional-
Palavras-chave: dc.subjectIsoflurano-
Palavras-chave: dc.subjectCálculos teóricos-
Palavras-chave: dc.subjectAnestésicos voláteis-
Título: dc.titleIs conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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