MnO2 nanoscaffold has been recently proposed as a biocompatible, less toxic, highly efficient transporter for drugs during spinal cord injury. However, the mechanism of the drug adsorption to MnO2 is not correctly known in the literature. Computational modeling can help to identify optimal structures, binding sites, and adsorption energies of the drug molecule adsorbed to the oxide surface. In our study, we have used density functional theory (DFT) and combined it with Hubbard parameters to compute the adsorption energies of different drug molecules to the MnO2 surface. The inclusion of the Hubbard parameter is important to correctly describe the strong correlation among the partially filled d orbitals in the MnO2. In addition, we have also computed the adsorption energies of the drugs with respect to the different van der Waals correction like the semi-empirical addition of D2 and non-local van der Waals density functional correction from vdW-DF and rVV10. We have found that the trend in adsorption of the drug compounds remains consistent irrespective of the method used. Our study helps in effective drug design by identifying the key components that contribute to the adsorption energy.

First principle study of drug adsorption to the MnO2 surface

256th National Meeting (2018)

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