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.
Read full abstract7-days of FREE Audio papers, translation & more with Prime
7-days of FREE Prime access