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metadata.artigo.dc.title: Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers
metadata.artigo.dc.creator: Mota, Estella G. da
Silva, Daniel G.
Guimarães, Maria C.
Cunha, Elaine F. F. da
Freitas, Matheus P.
metadata.artigo.dc.subject: Calcium channel blockers
Docking studies
Bloqueadores de canais de cálcio
Estudos de docagem
metadata.artigo.dc.publisher: Taylor & Francis 2014
metadata.artigo.dc.identifier.citation: MOTA, E. G. da et al. Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers. Molecular Simulation, New York, v. 40, n. 12, p. 959-965, 2014.
metadata.artigo.dc.description.abstract: The rational design of novel 1,4-dihydropyridine calcium channel blockers (CCBs) is reported in this study. First, a quantitative structure-activity relationship (QSAR) modelling was carried out to predict the pIC50 of new drug-like compounds that are miscellany of the substructures of the most active molecules within the data-set. Subsequently, the descriptors based on multivariate image analysis were analysed using principal component analysis for pattern recognition, i.e. to classify drug-like compounds into three levels of efficacy according to the substituents. The QSAR estimations were validated by docking studies, which have not been carried out extensively for CCB in current studies in the field, and insights about absorption, distribution, metabolism and excretion (ADME) properties are given.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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