MnO2 nanoscaffold has been recently proposed as a biocompatible, less toxic, highly efficient transporter for drugs during spinal cord injury.1, 2 However, for most of the cases, the mechanism of drug adsorption onto the nanoscaffolds is unknown.3 In this study we have conducted a systematic computational investigation of the key interactions that determine the selectivity and efficiency of the adsorption of the drug molecules that are commonly used in spinal cord injury to the recently proposed inorganic nanoscaffold MnO2.4 We have combined molecular dynamics (MD) simulations and density functional theory (DFT) method to determine the optimal structures, sites and energies of drug adsorption (eq.1). To extract the adsorption interactions of specific functional groups, we have studied a series of small molecules with aromatic or linear structures and demonstrated that dispersion interactions, π-π interactions, hydrogen bonding and charge transfer are the key factors that affect the adsorption energies. A qualitative metric has been designed to evaluate the trend in adsorption energies of the drug molecules, which provides guiding principles to a wide range of drug molecules, protein fragments, and biomolecule adsorption to comparable inorganic nanoscaffolds, and to the design of efficient nanoscaffold. E_ad=E_((MnO2+molecule))-E_MnO2-E_molecule (1) Ead = Adsorption energy of the drug to the surface, E(MnO2+molecule) = Total energy of the molecule and the MnO2 complex, EMnO2 = Total energy of the MnO2 surface, Emolecule = Total energy of the molecule

Mechanistic study of drug adsorption to biodegradable hybrid nanoscaffolds using chemical modeling

256th National Meeting (2018)

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