Simulation-based insights into Remdesivir coating on Ag nanoparticles for optimized COVID-19 drug delivery

Abstract

Remdesivir (RDV) is a drug that exhibits broad-spectrum antiviral against RNA viruses, and so this drug could be an appropriate therapeutic candidate. To increase the therapeutic efficiency of Remdesivir, nanoparticles are employed to prolong bioavailability and facilitate targeted delivery in the body and the drug transportation. In this study, we employed classical atomistic molecular dynamics simulations to characterize the adsorption properties of this compound on Ag nanoparticles. The simulation results show that Remdesivir molecules adsorb onto the surface of Ag nanoparticles in a size-dependent manner, so that smaller AgNPs exhibit a higher degree of Remdesivir coating than larger ones. The results also show that the coating of Remdesivir molecules on nanoparticles can improve their pharmacokinetic properties in vivo studies. These findings provide a basis for designing nanoparticle-based drug delivery systems.