Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups

Abstract

The use of targeted drugs has emphasized the potential of nanomaterials as carriers for decreasing therapeutic side effects, and cancer therapy has long been an area of study. In this work, we used density functional theory (DFT) and time dependent-DFT simulations to examine the decorating of different metals on Be12O12 as parameters for nitrosourea (NUA) delivery carriers. We looked at the electrical and adsorption characteristics, as well as spectrum analysis and docking. Drugs on nanocages have the potential to adsorb with less energy gap and hardness than the free drug, which could facilitate electron transfer and signal activity at the target location. The drug’s adsorption characteristics can be efficiently changed by charge transfer between the NUA and the nanocages. This study assessed metal-decorated BeO nanocages’ ability to deliver nitrosourea in both vacuum and aqueous settings, offering a logical framework for creating new nitrosourea drug carriers. The present work can be extended to investigate the effect of other various types of nanorings and nanocages to study doping effects and drug delivery carrier properties.