Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

Anticancer-drug delivery is now becoming a challenging approach for researchers as it allows controlled drug delivery near cancerous cells with minimized generic collection and the avoidance of secondary side effects. Hence in this work, the applications of nanostructures as anticancer drug-delivery carriers were widely investigated to target cancerous tissues. Based on DFT calculations, we investigated the transition metal-doped boron nitride nanostructure as a drug-delivery agent for the gemcitabine drug utilizing the B3LYP/6-31G (d, p) level of theory. In this research, the adsorption energy and electronic parameters of gemcitabine on the interaction with the metal-doped BN nanostructures were studied. It has been observed that metal doping significantly enhances the drug-delivery properties of BN nanostructures. Among the investigated nanostructures, Ni-BN has been found to be the most prominent nanostructure to transport gemcitabine with an elevated value of adsorption energy in both the gas phase (-45.79) and water media (-32.46). The interaction between gemcitabine and BN nanostructures was confirmed through frontier molecular orbitals and stabilization energy analysis. The fractional charge transfer, MEP, NCI, and NBO analyses exposed the charge transfer from drug molecule to the BN nanostructures. Transition density maps and UV-VIS spectra were also plotted to investigate the excited-state properties of the designed complexes. Thus, the present study provides an in-depth interaction mechanism of the gemcitabine drug with BN, which reveals that metal-doped BN nanostructures can be a favorable drug-delivery vehicle for the gemcitabine anticancer drug.

Automated summary

This research investigates the use of metal-doped boron nitride nanostructures as drug-delivery carriers for the anticancer drug gemcitabine. The study found that metal doping significantly enhances the drug-delivery properties of the nanostructures, with Ni-BN nanostructure being the most effective in transporting gemcitabine. The interaction between gemcitabine and BN nanostructures was confirmed through various analyses, providing insights into the interaction mechanism. These findings highlight the potential of metal-doped BN nanostructures as favorable drug-delivery vehicles for gemcitabine.