Investigations of Adsorption Behavior and Anti-cancer Activity of Curcumin on Pure and Platinum-Functionalized B12N12 Nanocages

Abstract Recently boron nitride (BN) nanoparticles are considered as good carrier candidates in drug delivery systems. Herein, the loading of curcumin (CUR) in different possible states onto platinum functionalized B12N12 nanocage was studied to improve their solubility and stability using density functional theory (DFT) and time-dependent density functional theory (TDDFT) models by B3LYP and B3PW91 functionals. It was found that Pt atom in I complex can be strongly bound to B12N12 surface through the B---Pt---N coordination bond or B-Pt-N covalent bond compared to II and III complexes. We investigate the adsorption of CUR onto Pt-B12N12 in gas and solvent (water) phases. IR spectra and UV absorption were computed and investigated in order to identify the most significant alteration that take place as a consequence of interactions between CUR and Pt-B12N12 nanocage. The decorated Pt on B12N12 nanocage improves the adsorption of CUR with larger binding energy for both functionals. The strong binding of CUR with Pt-B12N12 can happen by larger charge transfer from the CUR to the cage, which leads to a substantial increase in dipole moment and energy gap change. The study of molecular docking indicates that CUR through its β-diketo group adsorbed on Pt and B atoms of the Pt-B12N12 nanocage and showed the best binding affinity and inhibition potential of tyrosine regulated kinase 2 (DYRK2) and human epidermal growth factor receptor 2 (HER2) receptors as compared with the pure B12N12 nanocage. The results of molecular docking and and in silico analysis of absorption, distribution, metabolism, excretion, and toxicity revealed that the chosen complexes pass Lipinski Rule and have appropriate pharmacokinetic features which could be used as templates for the development of novel anti-inflammatory agents with substantial anticancer activity.