A computational study on the usability of amino acid-functionalised nitrogen-doped graphene oxides as temperature-responsive drug delivery systems

Abstract

The usability of amino acid–functionalised nitrogen-doped graphene oxide (GO) structures (AA-NGO) in drug delivery (DD) systems was studied using the computational approaches. Docking, molecular dynamic (MD) and molecular mechanics generalised born surface area studies were carried out. The calculations were done at 37 and 42 °C to study the usability of the mentioned structures in thermally induced DD systems. In this method, the drug is released by increasing the temperature. For the representative cases, studies at 32, 37, 42 and 47 °C were carried out, as well. Both one-to-one and two-to-one ratio between the AA-NGO and Taxol were studied. In the one-to-one system the Lys–NGO is the best structure to be used in the thermo-sensitive DD systems, based on the binding energy differences calculated at mentioned four temperatures. In the two-to-one systems, the Glu–NGO is leading to the most promising results. In this case, the longer distance between the two layers at higher temperature was regarded as the reason for the better release of the drug at a higher temperature. In this case, at a lower temperature, the Taxol is trapped between two layers of Glu–NGO and has interactions with both of them. At higher temperature, the interaction with just one of the layers is observable, which means lesser interactions and better release of the Taxol.