Metal-Metalloid Modified C₃₆ Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored...

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery and drug sensors, this investigation examines the possibilities of the 0D C₃₆ fullerene for drug delivery and the detection of the anticancer drug chlormethine (CHL), the overabundance of which poses a significant threat to living organisms. This study employs density functional theory and ab initio molecular dynamics (AIMD) simulations (AIMD) to evaluate and gain insights into the interaction mechanisms between pristine C₃₆ fullerene, metal-metalloid (MM)-modified C₃₆ fullerene (with Al, Fe, and B), and the anticancer drug CHL. It is observed that in the gas phase, the CHL drug molecule adsorbs onto the fullerenes in the following order: B-C₃₆ > Fe-C₃₆ > Al-C₃₆ > C₃₆. However, when considering the solvent effect, the adsorption energy of the CHL drug molecule on B-C₃₆ increases, indicating chemisorption behavior. This implies that B-C₃₆ could be a promising candidate for drug delivery applications, particularly for the CHL anticancer drug. In contrast, the adsorption energy of the CHL drug molecule on Fe-C₃₆ decreases with the presence of the solvent, resulting in intermediate physisorption. Due to its minimal recovery time, excellent sensing response, intermediate physisorption, and shorter interatomic distance compared to C₃₆ and Al-C₃₆ fullerenes, Fe-C₃₆ is well-suited as a drug sensor for CHL. AIMD simulations demonstrate that the B-C₃₆/CHL and Fe-C₃₆/CHL complexes are well-equilibrated and highly stable in the aqueous phase at 300 and 310 K respectively, with no evidence of bond breakage or formation. The structural stability observed, even with temperature fluctuations, indicates that the electrostatic interactions are robust enough to maintain cohesion of the fragments.