<i>N,N</i> ‐Dibutylprolinium Ionic Liquid: Synthesis, ADMET Properties, and Interaction with β‐Cyclodextrin

Abstract Recognizing proline's distinctive role in biological systems, this study focuses on the synthesis and characterization of semi synthetic N,N ‐dibutylprolinium (DBP) ionic liquid for future drug formulation. Comprehensive ADMET and pharmacokinetic profiling were conducted, which showed its potential of using in future drug formulation. Further, its complexation with β‐cyclodextrin (β‐CD) was investigated to solidify, improve stability and bioavailability. Spectroscopic (UV–vis, FT‐IR, PXRD, and NMR), microscopic (SEM), thermal (TGA), and computational (molecular docking) techniques elucidated the encapsulation. 2D NMR studies (COSY, ROESY and DOSY) revealed a unique head‐to‐head complexation of one DBP by two β‐CD molecules in a nut shape structure. These findings highlight the potential of DBP and its cyclodextrin complex, DBP@2β‐CD in advancing innovative drug delivery systems and adjuvant development.