Chemoinformatic Approach to Assess Toxicity of Ionic Liquids.
Methods Mol Biol
; 1800: 559-571, 2018.
Article
em En
| MEDLINE
| ID: mdl-29934911
ABSTRACT
Chemoinformatic methods, such as multivariable explorative techniques and quantitative structure-activity relationship (QSAR) modeling, allow for discovering relationships between the activity and the structure of chemical compounds. These techniques can be applied, as preliminary screening methods for designing and/or selecting new compounds with defined activity.Here we describe step by step how to preliminarily screen ionic liquids (a set of 13 ILs) and assess their cytotoxic activity against leukemia cell line IPC-81 as well as ILs' potential to inhibit acetylcholinesterase enzyme using the TRIC method (toxicity ranking index of cations) combined with the QSAR approach.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Toxicologia
/
Testes de Toxicidade
/
Biologia Computacional
/
Líquidos Iônicos
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article