A Survey of Gasoline Ameliorator, Methyl-Tert-Butyl Ether (MTBE) on Bovine Serum Albumin: A Spectroscopy and Molecular Dynamic Simulation Study

Document Type : Research Paper

10.30498/ijb.2022.297646.3111

Abstract

Background: Methyl-Tert-Butyl Ether (MTBE) as a gasoline modifier is frequently added to fuels and used in plenty of
worldwide applications. MTBE biodegradation in groundwater occurs slowly and produces water miscibility; therefore, it

causes diverse environmental and human health concerns.

Objectives:
The interaction of MTBE with bovine serum albumin (BSA) as a model protein at physiological conditions
is investigated to illustrate the possible interactions of MTBE with the body’s proteins.

Materials and Methods:
Uv–visible, fluorescence, circular dichroism (CD) spectroscopy methods, and molecular
modeling were used to analyze the MTBE’s effect on BSA structure and dynamics. The constant protein concentration

and various MTBE contents were used for possible interactions.

Results:
The protein structural analysis shows that MTBE binds to BSA via positive enthalpy and entropy via hydrophobic
interactions. Molecular docking shows the participation of several amino acids in the MTBE-BSA interaction. The CD

spectroscopy results show that the BSA structure was not changed in the MTBE concentrations utilized in the study.

Molecular dynamics (MD) simulation results suggest that MTBE can slightly change protein structure in the last 50ns.

Conclusion:
Comparing experimental and MD simulation results demonstrated that the BSA secondary structure was
maintained in the low concentration of the MTBE. The entropy and enthalpy parameters asserted the hydrophobic

interaction was the major force in the interaction between the BSA and MTBE.

Keyword
: Bovine Serum Albumin; Methyl-Tert-Butyl Ether; Molecular Dynamics Simulation; Secondary Structure

Keywords