期刊
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
卷 12, 期 3, 页码 2905-2957出版社
BIOINTERFACE RESEARCH APPLIED CHEMISTRY
DOI: 10.33263/BRIAC123.29052957
关键词
ionic liquids; QSAR; cytotoxicity; molecular docking; acute toxicity
By developing a QSAR model, the cytotoxicity of Ionic liquids was successfully predicted, and potential anticancer compounds were identified and validated through biological testing.
The QSAR model for the prediction of cytotoxicity of Ionic liquids (ILs) was developed using a data set of 1195 compounds. The Artificial Neural Networks learning technique was used. The predictive ability of the models was tested by means of cross-validation; the q(2) value was 0.76 for the regression model. The prediction for the external evaluation set afforded high predictive power (q(2)=0.75 for 239 compounds). The developed QSAR models evaluated the anticancer activity of a small set of virtual compounds and 6 compounds were selected for synthesis and biological testing. It was found that imidazolium and pyridinium ILs with C-12 and C-10 alkyl chain length exhibited significant cytotoxicity, particularly, compounds 3 and 6 were identified as the most potent anticancer agents with IC50 values 0.18 mu M and 5.75 mu M against Hep-2 cell line and different acute toxicity levels to cladoceran Daphnia magna. Molecular docking showed that the high cytotoxic activity of imidazolium and pyridinium ILs with C-12 alkyl chain length may be associated with specific DNA binding in the region of CG nucleotides.
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