Experimental and Computational Characterisation of the Molecular Interactions between 1‐Butyl‐1‐methyl‐pyrrolidin‐1‐ium bis(trifluoromethanesulphonyl)imide and Human Serum Albumin
Juhi Saraswat, Shiv Kumar, Khalid A. Alzahrani, Maqsood Ahmad Malik, Rajan Patel
Abstract
Abstract Recently, ionic liquids (ILs) have emerged as a therapeutic agent for industrial‐based pharmacology. In this regard, the current study highlights the key aspects of IL, (1‐butyl‐1‐methyl‐pyrrolidine‐1‐ium bis(trifluoromethanesulphonyl)imide), [Pyr C 4 NTf 3 − ] such as pharmacodynamics and pharmacokinetics. We performed a detailed experimental and computational analysis of [Pyr C 4 NTf 3 − ] with human serum albumin (HSA) using various spectroscopic techniques viz . UV‐vis, steady‐state fluorescence, synchronous fluorescence, time‐resolved fluorescence, steady‐state anisotropy and tensiometry study along with molecular docking. Absorption and emission spectral studies revealed the complex formation between [Pyr C 4 NTf 3 − ] and HSA where the binding constant ( K b ) was found to be 5.5×10 3 Lmol −1 . Thermodynamic parameters, Gibb's free energy change (Δ G ), molar enthalpy change (Δ H ), and molar entropy change (Δ S ) revealed that the complex formation process is spontaneous, and enthalpy driven where involvement of hydrogen bond and van der Waal forces play a major role. Further, CD spectroscopy and ANS experiment showed the stability of HSA in presence of [Pyr C 4 NTf 3 − ]. A site marker study suggested that the binding of [Pyr C 4 NTf 3 − ] occurred at site II in HSA which is well supported by a molecular docking study. Also, MD simulation was done which revealed the stability of the complex formed between HSA and [Pyr C 4 NTf 3 − ]. The study might help in utilizing [Pyr C 4 NTf 3 − ], IL as a therapeutic agent in the pharmaceutical industries.