A spectroscopic and molecular dynamic approach on the interaction between ionic liquid type gemini surfactant and human serum albumin

作者：Maurya Jitendra Kumar; Mir Muzaffar Ul Hassan; Maurya Neha; Dohare Neeraj; Ali Anwar; Patel Rajan^*

来源：Journal of Biomolecular Structure & Dynamics, 2016, 34(10): 2130-2145.

DOI：10.1080/07391102.2015.1109552

• gemini surfactant
• HSA
• quenching
• hydrophobic interaction
• molecular dynamics

The interactions of imidazolium bashed ionic liquid-type cationic gemini surfactant ([C-12-4-C(12)im]Br-2) 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 [C-12-4-C(12)im]Br-2 quenched the fluorescence of HSA through dynamic quenching mechanism as confirmed by time-resolved spectroscopy. The Stern-Volmer quenching constant (K-sv) and relevant thermodynamic parameters such as enthalpy change (H), Gibbs free energy change (G) and entropy change (S) 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 [C-12-4-C(12)im]Br-2 with HSA induces conformational changes in HSA. Inquisitively, the molecular dynamics study contribute towards understanding the effect of binding of [C-12-4-C(12)im]Br-2 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.

• 出版日期2016