Exploring the interaction of Cu-modified B12N12 nanocages for Favipiravir drug delivery using density functional theory study

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Drug delivery has become a pivotal strategy in medical research, aiming for precise delivery near cells while minimizing unwanted effects. In this study, we have used density functional theory (DFT) calculations at the B3LYP/6-311G(d,p) basis set to explore the potential of Cu-modified boron nitride (B12N12) nanocages as smart nanocarriers for delivering the Favipiravir (FAV) drug. This study examined the adsorption energy, electronic features, and thermodynamic properties (ΔG and ΔH) of FAV with B12N12 and Cu-modified B12N12 nanocages, revealing enhanced drug-delivery capacity with notable physisorption and negative adsorption energies. A comprehensive analysis confirmed FAV’s interaction with Cu-modified B12N12 nanocages, involving frontier molecular orbitals, adsorption energy, fractional charge transfer, molecular electrostatic potential (MEP), non-covalent interaction (NCI), and natural bond orbital (NBO) assessments. The analyses of frontier molecular orbitals (FMO), partial density of states (PDOS), and natural bond orbital (NBO) indicate that nanocages act as charge acceptors, while the drug acts as a charge donor during the adsorption process. Among the various Cu-modified B12N12 nanocages studied, Cu-doped CuB11N12 emerged as the most promising candidate for transporting FAV, showcasing notably moderate recovery time (ranging from 29.01 ms to 7.25 s at 298.15 K). Remarkably, the CuB11N12 system exhibited exceptional electronic sensitivity (ΔEgap = 65.38 %) to the FAV drug, surpassing other modified systems. Among the modified cases, the Cu-decorated Cu@b64 and Cu@b66 nanocages showed the most significant decrease in energy levels before and after FAV absorption, reducing from 3.28 eV and 3.33 eV to 1.54 eV and 1.59 eV, respectively. This elucidation may lay the foundation for developing effective drug-delivery systems using nanocages for targeted therapies. In conclusion, this study offers a comprehensive insight into the interaction mechanism between the FAV drug and B12N12, unveiling the potential of Cu-modified B12N12 nanocages as promising candidates for delivering the FAV drug.