Unveiling the Adsorption and Electronic Interactions of Drugs on 2D Graphsene: Insights from DFT and Machine Learning Approach

Key Points

• The aim is to identify promising drug candidates utilizing nanomaterials for better drug delivery systems.
• Employs density functional theory (DFT) for simulations.
• Uses machine learning to analyze interactions.
• Focuses on drug-nanomaterial interaction assessments.
• Identified specific drugs with favorable adsorption properties.
• Demonstrated significant electronic interaction between drugs and 2D graphsene.
• Showed a potential improvement in drug delivery efficiency.