title: Molecular investigation of the interaction between ionic liquid type gemini surfactant and lysozyme: A spectroscopic and computational approach.
abstract: Herein, we are reporting the interaction of ionic liquid type gemini surfactant, 1,4-bis(3-dodecylimidazolium-1-yl) butane bromide ([C12-4-C12 im]Br2) with lysozyme by using Steady state fluorescence, UV-visible, Time resolved fluorescence, Fourier transform-infrared (FT-IR) spectroscopy techniques in combination with molecular modeling and docking method. The steady state fluorescence spectra suggested that the fluorescence of lysozyme was quenched by [C12-4-C12 im]Br2 through static quenching mechanism as confirmed by time resolved fluorescence spectroscopy. The binding constant for lysozyme-[C12-4-C12 im]Br2 interaction have been measured by UV-visible spectroscopy and found to be 2.541 × 10(5) M(-1). The FT-IR results show conformational changes in the secondary structure of lysozyme by the addition of [C12-4-C12 im]Br2. Moreover, the molecular docking study suggested that hydrogen bonding and hydrophobic interactions play a key role in the protein-surfactant binding. Additionally, the molecular dynamic simulation results revealed that the lysozyme-[C12-4-C12 im]Br2 complex reaches an equilibrium state at around 3 ns.
authors: Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia (A Central University), New Delhi, 110025, India.
authors: Jitendra Kumar
authors: JK
authors: Maurya
authors: Muzaffar Ul Hassan
authors: MU
authors: Mir
authors: Upendra Kumar
authors: UK
authors: Singh
authors: Neha
authors: N
authors: Maurya
authors: Neeraj
authors: N
authors: Dohare
authors: Seema
authors: S
authors: Patel
authors: Anwar
authors: A
authors: Ali
authors: Rajan
authors: R
authors: Patel
mesh_terms: D002942:Circular Dichroism; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D052578:Ionic Liquids / Q000737:chemistry*; D009113:Muramidase / Q000737:chemistry*; D011485:Protein Binding; D013050:Spectrometry, Fluorescence; D017550:Spectroscopy, Fourier Transform Infrared; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D052578:Ionic Liquids; D013501:Surface-Active Agents; D009113:Muramidase
keywords: dynamic simulation; gemini surfactant; hydrophobic interactions; ionic liquid; lysozyme