Anti-inflammatory and anticancer activities of boron nitride nanotubes functionalized with curcumin: Density functional theory and molecular docking studies

Boron nitride (BN) nanotubes have emerged as promising carrier options for drug delivery systems. This study investigates the loading of curcumin (CUR) in various states onto the surface of a zigzag (8, 0) boron nitride nanotube, which consists of 8 unit cells, has a diameter of approximately 6.66 & Aring;, and a length of approximately 20 & Aring;, in order to enhance its solubility and stability. The assessment utilizes density functional theory (DFT) methods with the PBE1-D functional and 6-311G** basis set in a solvent (water) phase. It was found that the CUR, via its carbonyl group in compound A (-1.37 eV), can be electrostatically interact with the center of BNNT surface compared to compound B (-0.84 eV) and compound C (-1.12 eV). During the adsorption process, compound A exhibited the highest increase in dipole moment, with a value of 16.84 Debye, followed by compound C with 15.99 Debye, and compound B with 13.03 Debye, suggesting enhanced solubility of the system. The results indicate that the hardness, softness, and electrophilicity values of compounds A, B, and C decrease upon CUR adsorption, implying that CUR enhances the reactivity of BNNT. Additionally, the conductivity of the BNNT is affected by changes in the energy gap when CUR is adsorbed onto the outer surface of the nanotube. The molecular docking results of the TNF-alpha receptor revealed that complex B exhibited the lowest binding energy (-10.8 kcal/mol) and optimal orientations toward the receptor, suggesting a strong binding affinity. Conversely, complex C (-10.1 kcal/mol) demonstrated significant binding affinity to the NF-KB target, indicating its potential as an effective NF-KB inhibitor. Therefore, BNNTs could serve as templates for the design and synthesis of innovative anti-inflammatory agents with potent anticancer properties.