Investigation of TiO2 anatase (101), (100) and (110) facets as immobilizer for a potential anticancer RNA aptamer: a classical molecular dynamics simulation

One of the most outstanding properties of TiO2 nanosheets is their lack of harmful effects on the public health and environment, which makes them an appropriate agent for medical applications such as drug delivery. Interaction of an RNA aptamer with (1 0 1), (1 0 0) and (1 1 0) surfaces of TiO2 anatase were investigated using the molecular dynamics simulation. The structural parameters including root-mean-square deviation and fluctuation, and the distance between the center-of-mass of RNA aptamer and the considered surfaces were discussed in detail. Besides, the effect of water between adsorbed aptamer and surface was investigated and analyzed by the help of dipole moment orientation, hydrogen bonds and density profile of these water molecules. Analysis of the structural parameters and interaction energies shows that the (1 1 0) surface is energetically more favorable for the adsorption of considered RNA aptamer than the (1 0 0) and (1 0 1) surfaces. Consequently, our results suggest a great potential of (1 1 0) surface of TiO2 as an efficient candidate for drug delivery applications.