Ionic liquids modifications with oligosaccharides as potential drugs anticancer; molecular docking and DFT modeling enhancing the result

The ionic liquid methyl imidazolium ethyl amine (MIE-NH₂) and its derivatives display a new role of modification of glycoproteins and oligosaccharides through a reductive amination mechanism for synthesizing versatile pharmaceuticals. This work focuses on the green processing of synthesis of the small molecules-ionic liquid (O-GLc-SMol-ILs), to be good applicable materials with significant bioactive properties as potential drugs anticancer. The MIE-NH₂ ionic liquids derivatives as intermediates for derivatization reaction with oligosaccharides in aqueous solution, which the new provide of oligosaccharides-ionic liquid enhancing its identification. The characterization and identification of small molecules ionic liquids linked to oligo- saccharides by LCMS, GCMS, NMR, UV-vis spectrophotometer. Bio-assay in vitro is the major aim promoted of this research. The evaluation of biologically active products is a significant challenge of these achievements and investigation. Using chemometric-modelling DFT-calculation for enhancing the interaction and SAR results. Particularly, the modified products (O-GLc-SMol-ILs) a small molecules is synthesized as anticancer activity, protein kinase B selected as a good target for interaction. New binding to protein kinase B was investigated through molecular docking to dig out their probable anticancer activity. All the products found with an exhibited the highest binding and potential inhibiting. This work will extend to study the potential effectiveness of (O-GLc-SMol-ILs) with liver cancer involving specific HepG2 cell lines via antproliferative activity and autophagy candidate genes.