Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

Author(s): Patrícia Viera de Oliveira*, Luiza Goulart, Cláudia Lange dos Santos, Jussane Rossato, Solange Binotto Fagan*, Ivana Zanella, M. Natália D.S. Cordeiro, Juan M. Ruso, Michael González-Durruthy*

Journal Name: Current Topics in Medicinal Chemistry

Volume 20 , Issue 25 , 2020

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Graphical Abstract:


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.

Keywords: Petroleum, TodX protein, Graphene, Molecular docking, DFT-simulation, Nanostructures.

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Article Details

Year: 2020
Published on: 03 November, 2020
Page: [2308 - 2325]
Pages: 18
DOI: 10.2174/1568026620666200820145412
Price: $65

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