Triethylamine-based Ionic Liquids as Anticancer Agent: Synthesis, Characterization, In-Silico and DFT Studies

Abstract

The present study focused on investigating the potential of triethylamine-based tagged with 1,3-benzodioxole motif ionic liquids as inhibitors of tubulin proteins and anti-cancer therapeutics. Molecular docking analysis was used to determine their binding capabilities with molecular targets and their impact on anti-cancer drug efficacy. In-silico studies found that N-(benzo[d][1,3] dioxol-5-ylmethyl)-N,N-diethylethanaminium iodide (Compound 1) has the highest binding affinity to the tubulin protein. The DFT studies were also performed and recorded various parameters for compound 1. So, compound 1 was synthesized using meta-synthesis methods and characterized using NMR techniques. Based on these findings, compound 1 has proven its potential as an anticancer agent for further studies.