title: Effect of 1-methyl-3-octyleimmidazolium chloride on the stability and activity of lysozyme: a spectroscopic and molecular dynamics studies.
abstract: Herein, the binding of 1-methyl-3-octylimidazolium chloride [OMIM][Cl] ionic liquid with hen egg white lysozyme (HEWL) has been studied using fluorescence, time resolved fluorescence, UV-visible and circular dichroism (CD) spectroscopy, in combination with computational study. The fluorescence results revealed that [OMIM][Cl] quenches the fluorophore of HEWL through static quenching mechanism. The calculated thermodynamic parameters show that [OMIM][Cl] bind with HEWL through hydrophobic interactions. In addition, the negative value of Gibbs energy change (∆G) indicates that the binding process was spontaneous. Furthermore, UV-vis and CD results indicate that [OMIM][Cl] induce the conformational change in HEWL and increase its enzymatic activity. Additionally, molecular docking results showed that [OMIM][Cl] binds at the active site of HEWL where both the fluorophore residues (Trp108 and Trp62) and the catalytic residues (Glu35 and Asp52) reside. Molecular dynamic simulation results show the reduction of intra-molecular hydrogen bond of HEWL when it binds with [OMIM][Cl].
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi 110025 , India.
authors.forename: Meena
authors.initials: M
authors.lastname: Kumari
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi 110025 , India.
authors.forename: Neeraj
authors.initials: N
authors.lastname: Dohare
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi 110025 , India.
authors.forename: Neha
authors.initials: N
authors.lastname: Maurya
authors.affiliation: b Nonlinear Dynamic Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi 110025 , India.
authors.forename: Ravins
authors.initials: R
authors.lastname: Dohare
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi 110025 , India.
authors.forename: Rajan
authors.initials: R
authors.lastname: Patel
mesh_terms: D000818:Animals; D002645:Chickens; D004795:Enzyme Stability / Q000187:drug effects*; D007093:Imidazoles / Q000737:chemistry* / Q000494:pharmacology; D052578:Ionic Liquids / Q000737:chemistry* / Q000494:pharmacology; D056004:Molecular Dynamics Simulation; D009113:Muramidase / Q000037:antagonists & inhibitors / Q000737:chemistry*; D011485:Protein Binding / Q000187:drug effects
chemical_list: C586296:1-methyl-3-octylimidazolium chloride; D007093:Imidazoles; D052578:Ionic Liquids; C421864:hen egg lysozyme; D009113:Muramidase
keywords: activity; ionic liquid; lysozyme; molecular docking; quenching