Ultrathin Fe and Ni-layer single hydroxides as efficient drug delivery agents: A first-principles study

• Computational study reveals Fe and Ni-Layer Single Hydroxides (LSH) as efficient drug delivery systems. • Enhanced adsorption properties of LSH-Fe and LSH-Ni for 6-mercaptopurine (MP) and 6-thioguanine (TG) drugs. • Hydrogenation and non-bridging OH groups improve drug release efficiency from LSH surfaces. • Detailed electronic structure analysis demonstrates dual donor–acceptor roles of LSH carriers. • Natural Bond Orbital (NBO) analysis highlights significant electron density redistribution post-drug loading. This study investigates the intermolecular interactions between 6-mercaptopurine (MP) and 6-thioguanine (TG) drugs with Fe- and Ni-layered single hydroxides (LSH) using DFT calculations. Hydrogenated Fe and Ni LSH show the best performance as drug agents with suitable adsorption energies and moderate interactions with the drugs. Computational analyses, including Natural Bond Orbital (NBO), Non-Covalent Interaction (NCI) surfaces, optical properties, and electronic structure evaluations, elucidate the impact of drug loading on these materials. NCI surface analyses reveal strong attractive interactions within LSH carriers, crucial for their stability, while weaker van der Waals interactions with MP/TG drugs suggest the potential for controlled drug release. Optical and electronic property shifts underscore notable optical and electronic changes upon drug loading, essential for detecting the adsorption process. These characteristics demonstrate LSH’s robustness and effectiveness in designing effective drug delivery systems.