Molecular Dynamics Simulation and Density Functional Theory Study of Chemisorption of Propranolol Optical Isomers on a Uracil‐modified Carbon Paste Electrode

Abstract

To reveal the nature of the interaction of the optical isomers of propranolol with the surface of carbon paste electrodes modified by uracil, we performed a combined computational and experimental study. Our study comprised the different modes of complexation between propranolol and uracil molecules covering the carbon paste electrode within two approaches: molecular dynamics simulation (MD) and quantum mechanics (QM) modeling. A graphene layer was used as a model of the carbon paste electrode. The computations showed that uracil modification of the carbon paste electrode surface enhanced the selectivity toward the D-isomer of propranolol as compared to the unmodified case. These theoretical results agree with our voltammetric measurements.