Akademik Veri Yönetim Sistemi
Diamond and Related Materials, cilt.149, 2024 (SCI-Expanded)
Recent experimental research has focused on loading the anticancer molecule curcumin (CurcH) into both carbon and boron nitride nanotubes (CNTs and BNNTs) to assess their efficiency as drug delivery carriers, addressing CurcH bioavailability issues. This study investigates CurcH adsorption on the inner and outer surfaces of zigzag (13,0) and (16,0) CNTs and BNNTs using the Grimme Dispersion-corrected Density Functional Theory (DFT[sbnd]D3) method which more accurately describes weak interaction forces. Geometry optimization, adsorption energies, and Mulliken charges were performed for each nanotube@CurcH complex, revealing that the interaction occurs through a physisorption process. Among the various CurcH positions explored, the one closest to the inner sidewall of the (16,0) CNT exhibited the strongest binding affinity compared to the other nanostructures. Analysis of the predicted electronic properties, including band structure and total Density of States, revealed a considerable increase in electrical conductivity within BNNTs upon CurcH adsorption, in contrast to CNTs. Moreover, the Partial Density of States analysis and HOMO-LUMO isosurfaces were further examined to elucidate the electronic contributions of nanotube-CurcH entities around the Fermi level. These theoretical findings suggest that both CNTs and BNNTs exhibit favorable adsorption properties for CurcH, indicating their potential as promising nanocarriers for enhancing CurcH's therapeutic efficacy while minimizing its systemic toxicity.