LAUSR

Abstract Ionic liquids (ILs) have proven themselves as a new class of anticancer compounds among the scientific community in the 21st century. With proven efficiency of ionic liquids here an attempt has been made on a legacy anticancer compound noscapine. In this study, a library of novel noscapine (Nos) based ionic liquids were synthesized and characterized using various techniques such as 1H, 13C NMR spectroscopy and Mass spectrometry. These novel Nos-based ionic liquids were studied by in silico assays including molecular docking analysis, which showed the [Pip-Nos]OAc and [Pip-Nos]OTf derivatives of Nos-based ionic liquids have high molecular binding with docking score −336.19 kJ/mol and −326.71 kJ/mol, respectively, much higher than the parent compound noscapine (−267.06 kJ/mol). Also, pharmacokinetics and pharmacodynamics properties analyses showed the favorable results with high drug likeliness. The lead compounds were further well validated with in vitro anticancer cytotoxicity assay on HeLa cancer cell line. The in vitro cytotoxicity analysis depicted the high anticancer potency of lead compounds with lower IC50 of acetate and triflate IL derivatives than the parent compound noscapine. In conclusion, the present study paves the way to elucidate the potential anticancer ionic liquids.