Oliveira, Patrícia Viera deGoulart, LuizaSantos, Cláudia Lange dosRossato, JussaneFagan, Solange BinottoZanella, IvanaCordeiro, M. Natália D. S.Ruso Beiras, Juan ManuelGonzález Durruthy, Michael2025-11-192025-11-192020-07-21https://hdl.handle.net/10347/43918Herein, 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. The published manuscript is available at: https://doi.org/10.2174/1568026620666200820145412Background: 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.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/PetroleumTodX proteinGrapheneMolecular dockingDFT-simulationNanostructuresjournal article10.2174/15680266206662008201454121873-4294open access