Molecular Nanoinformatics Approach Assessing the Coating Oxcarbazepine (OXC) Drug on Silver Nanoparticles

Abstract

Silver nanoparticles (AgNP) have gained significant attention due to their unique pharmacological properties. These nanoparticles have been found to possess antimicrobial, antiinflammatory, and antioxidant activities, making them promising candidates for various medical applications. The coating characteristics of oxcarbazepine (OXC), a drug used in epilepsy treatment, on the AgNP icosahedral clusters were investigated using molecular dynamics (MD) simulations and noncovalent interactions (NCI) and Independent Gradient Model (IGM) analysis. We investigated the AgNP coating using OXC drug concentrations of 500, 1000, 1500, 2000, and 2500 ppm. Our results suggested that the OXC drug has a high potential interaction with the AgNP, especially when the concentration increases. Furthermore, it was observed that this interaction occurs mainly through the nitrogen atom (N 1 ) of the OXC molecule, independent of concentration. Finally, the coating is more pronounced for high OXC concentrations. The weak interaction analysis indicated that the van der Waals interactions were observed between the OXC molecules and AgNP, resulting in relevant stability in these interactions. Therefore, our study may be helpful for experimental research groups to develop an oxcarbazepine drug delivery system using AgNP.