Data/hora: 02/06/2024 00:50:01

Provedor de dados: 	Brazilian Journal of Pharmaceutical Sciences	
País: 	Brazil	
Título: 	A 2D-QSPR approach to predict blood-brain barrier penetration of drugs acting on the central nervous system	
Autores: 	Sá,Matheus Malta de; Pasqualoto,Kerly Fernanda Mesquita; Rangel-Yagui,Carlota de Oliveira.	
Data: 	2010-12-01	
Ano: 	2010	
Palavras-chave: 	Two-dimensional quantitative structure-property relationships (2D-QSPR); Calculated n-octanol/water partition coefficient (ClogP); Blood-brain barrier; Benzodiazepines.	
Resumo: 	Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/brain partition coefficient (logBB). As the experimental evaluation of logBB is time and cost consuming, theoretical methods such as quantitative structure-property relationships (QSPR) can be useful to predict logBB values. In this study, a 2D-QSPR approach was applied to a set of 28 drugs acting on the CNS, using the logBB property as biological data. The best QSPR model [n = 21, r = 0.94 (r² = 0.88), s = 0.28, and Q² = 0.82] presented three molecular descriptors: calculated n-octanol/water partition coefficient (ClogP), polar surface area (PSA), and polarizability (α). Six out of the seven compounds from the test set were well predicted, which corresponds to good external predictability (85.7%). These findings can be helpful to guide future approaches regarding those molecular descriptors which must be considered for estimating the logBB property, and also for predicting the BBB crossing ability for molecules structurally related to the investigated set.	
Tipo: 	Info:eu-repo/semantics/article	
Idioma: 	Inglês	
Identificador: 	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502010000400016	
Editor: 	Universidade de São Paulo, Faculdade de Ciências Farmacêuticas	
Relação: 	10.1590/S1984-82502010000400016	
Formato: 	text/html	
Fonte: 	Brazilian Journal of Pharmaceutical Sciences  v.46 n.4 2010	
Fonte: 	info:eu-repo/semantics/openAccess