title: A spectroscopic and molecular dynamic approach on the interaction between ionic liquid type gemini surfactant and human serum albumin.
abstract: The interactions of imidazolium bashed ionic liquid-type cationic gemini surfactant ([C12-4-C12im]Br2) with HSA were studied by fluorescence, time-resolved fluorescence, UV-visible, circular dichroism, molecular docking and molecular dynamic simulation methods. The results showed that the [C12-4-C12im]Br2 quenched the fluorescence of HSA through dynamic quenching mechanism as confirmed by time-resolved spectroscopy. The Stern-Volmer quenching constant (Ksv) and relevant thermodynamic parameters such as enthalpy change (ΔH), Gibbs free energy change (ΔG) and entropy change (ΔS) for interaction system were calculated at different temperatures. The results revealed that hydrophobic forces played a major role in the interactions process. The results of synchronous fluorescence, UV-visible and CD spectra demonstrated that the binding of [C12-4-C12im]Br2 with HSA induces conformational changes in HSA. Inquisitively, the molecular dynamics study contribute towards understanding the effect of binding of [C12-4-C12im]Br2 on HSA to interpret the conformational change in HSA upon binding in aqueous solution. Moreover, the molecular modelling results show the possible binding sites in the interaction system.
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Jitendra Kumar
authors.initials: JK
authors.lastname: Maurya
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Muzaffar Ul Hassan
authors.initials: MU
authors.lastname: Mir
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Neha
authors.initials: N
authors.lastname: Maurya
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Neeraj
authors.initials: N
authors.lastname: Dohare
authors.affiliation: b Department of Chemistry , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Anwar
authors.initials: A
authors.lastname: Ali
authors.affiliation: a Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences , Jamia Millia Islamia (A Central University) , New Delhi , India.
authors.forename: Rajan
authors.initials: R
authors.lastname: Patel
mesh_terms: D001665:Binding Sites; D002117:Calcitriol / Q000031:analogs & derivatives* / Q000737:chemistry; D006801:Humans; D052578:Ionic Liquids / Q000737:chemistry*; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism; D013057:Spectrum Analysis / Q000379:methods; D013501:Surface-Active Agents / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: C411462:1,25-dihydroxy-21-(3-hydroxy-3-methylbutyl)vitamin D(3); D052578:Ionic Liquids; D012709:Serum Albumin; D013501:Surface-Active Agents; D002117:Calcitriol
keywords: HSA; gemini surfactant; hydrophobic interaction; molecular dynamics; quenching