Coating of Remdesivir and Ivermectin on silver nanoparticles: A density functional theory and molecular dynamics study

The efficient delivery of antiviral drugs remains a challenge, requiring innovative strategies to enhance stability and controlled release. This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate the adsorption behavior of Remdesivir and Ivermectin on silver nanoparticles (AgNPs). DFT calculations reveal that Remdesivir exhibits a stronger adsorption affinity (−2.16 eV) and higher charge transfer (0.473 e) compared to Ivermectin (−2.03 eV, 0.415 e), suggesting enhanced electronic interactions with Ag(111). The electrostatic potential (ESP) maps and HOMO-LUMO analysis further confirm Remdesivir's superior binding characteristics. MD simulations support these findings, showing higher RDF peak intensity and lower interaction energy (−2700 kJ/mol for Remdesivir vs. −1600 kJ/mol for Ivermectin), indicating stronger adsorption. The RMSD analysis, conducted after 5 ns of equilibrium, reveals that Remdesivir exhibits greater structural flexibility (∼0.6 nm), while Ivermectin remains more rigidly adsorbed (∼0.5 nm). These results suggest that Remdesivir-coated AgNPs offer enhanced stability, while Ivermectin may allow for controlled drug release. By integrating DFT and MD approaches, this study provides a theoretical framework for optimizing AgNP-based drug delivery systems. The findings contribute to the development of next-generation nanotherapeutics for improved antiviral drug efficacy and targeted delivery.