Ultrathin Fe and Ni-layer single hydroxides as efficient drug delivery agents: A first-principles study
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.
This study investigates the intermolecular interactions between 6-mercaptopurine (MP) and 6-thioguanine (TG)
drugs with Fe- and Ni-layered single hydroxides (LSH)…
This research explores the structural, electronic, optical, and hydrogen storage properties of borophene nanoribbons
(BNRs) with armchair (ANR-B-H) and zigzag (ZNR B-…
This study investigates chemical modifications on Germanium Sulfide (GeS) quantum dots (QDs) for selective
detection of thermal runaway gases (TRGs). We examine how doping with oxygen,…