Targeting poor solubility of docetaxel: Computational screening of ionic liquids using COSMO-RS

Docetaxel (DTX), a chemotherapeutic agent widely used in cancer treatment, has limited therapeutic efficacy owing to its poor oral absorption and low bioavailability.This study aims to improve DTX solubility by predicting its compatibility with ionic liquids (ILs) using conductor-like screening model for real solvents (COSMO-RS) computational modelling.A library of 340 ILs comprising 17 cations and 20 anions was screened for their potential to dissolve DTX, with a particular focus on imidazoliumbased ILs that enhance its solubility and pertinence to cytotoxic applications.Computational analysis identifies ILs containing cations such as 1-methylimidazolium [MIM] and 1,3-dimethylimidazolium