Estudo teórico da Interação do dabrafenibe com Nanotubos de Carbono

Abstract

This work investigated, through a quantum–classical approach, the interaction between the drug Dabrafenib (DAB) and carbon nanotubes (CNTs), aiming to evaluate the potential of these nanomaterials as controlled drug delivery systems for melanoma treatment. Initially, DFT calculations (B3LYP/6-31G(d)) were employed to optimize the structures and analyze the electronic properties of the CNT@DAB complex, revealing a strong affinity between the drug and the nanocarrier, with a formation energy of −245.99 kcal/mol, dominated by noncovalent van der Waals interactions. A reduction in the CNT band gap after DAB adsorption was also observed, indicating possible electronic modulation of the system. Subsequently, 100 ns molecular dynamics simulations performed in an aqueous environment using the OPLS-AA force field demonstrated high structural stability of the complex, with no drug desorption throughout the simulation. Overall, the results indicate that CNTs exhibit strong potential as efficient nanocarriers for Dabrafenib.