Chemoinformatic approach to assess toxicity of ionic liquids
Anita Sosnowska , Anna Rybińska-Fryca , Maciej Barycki , Karolina Jagiełło , Tomasz Puzyn
AbstractChemoinformatic 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.
|Publication size in sheets||0.6|
|Book||Nicolotti Orazio (eds.): Computational toxicology: methods and protocols, Methods in Molecular Biology, no. 1800, 2018, Humana Press, ISBN 978-1-4939-7898-4, [ 978-1-4939-7899-1], 587 p., DOI:10.1007/978-1-4939-7899-1|
|Keywords in English||ionic liquids, multivariable explorative technique, TRIC, quantitative structure-activity relationship, molecular descriptors|
|Score||= 5.0, 19-10-2018, BookChapterNotSeriesMainLanguages|
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