Investigation of transition metals (Ag, Au, Pd, Pt and Ru)-doped boron nitride nanocarrier for drug delivery process of favipiravir: An intuition from DFT

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The scientific community is keenly interested in developing efficient drug delivery systems using B12N12, particularly for carrying anti-influenza drugs like Favipiravir (FAV) against life-threatening RNA virus infections. This study delves into the exploration of transition metal-doped B12N12 nanostructures as potential carriers for drug delivery. Using density functional theory (DFT) calculations at the wB97XD/6-311++G(d,p) level of theory, the research specifically investigates the efficacy of transition metal-doped (Ag, Au, Pd, Pt, and Ru) boron nitride nanocages as effective agents for delivering the FAV drug. The systematic exploration of adsorption energy, electronic features, and thermodynamic properties (ΔG and ΔH) of FAV interacting with B12N12 and transition metals-doped (Ag, Au, Pd, Pt, and Ru) nanocages reveals a significant improvement in drug-carrying capacity, marked by notable physisorption capabilities as evident from negative adsorption energies. The confirmation of FAV’s interaction with doped-B12N12 nanocages was supported by a comprehensive analysis encompassing frontier molecular orbitals, adsorption energy, fractional charge transfer, molecular electrostatic potential (MEP), non-covalent interaction(NCI), and natural bond orbital (NBO) assessments. The frontier molecular orbitals (FMO), density of states (DOS), and natural bond orbital (NBO) analyses reveal nanocages as charge acceptors and drug as charge donor during the adsorption process. The band gap energies decreased upon FAV adsorption on both pristine and doped nanocages except Au and Pd doped nanocages. Among the doped cases, the Ag-doped B12N12 nanocage exhibits the most significant reduction in the HOMO-LUMO energy difference, and therefore should be the most effective nanocarrier for FAV. The results of this study offer novel insights for the development of B12N12 nanocages as carriers for the FAV drug.