Background: Bioremediation is a biotechnology field that uses living organisms to remove
contaminants from soil and water; therefore, they could be used to treat oil spills from the environment.
Methods: Herein, we present a new mechanistic approach combining Molecular Docking Simulation
and Density Functional Theory to modeling the bioremediation-based nanointeractions of a heterogeneous
mixture of oil-derived hydrocarbons by using pristine and oxidized graphene nanostructures and the
substrate-specific transport protein (TodX) from Pseudomonas putida.
Results: The theoretical evidences pointing that the binding interactions are mainly based on noncovalent
bonds characteristic of physical adsorption mechanism mimicking the “Trojan-horse effect”.
Conclusion: These results open new horizons to improve bioremediation strategies in over-saturation
conditions against oil-spills and expanding the use of nanotechnologies in the context of environmental
modeling health and safety.