Analysis of the Densities of States and Electronic Charges in the Clonidine-Fullerene System
DOI:
https://doi.org/10.70567/mc.v42.ocsid8232Keywords:
DFT, carbon fullerene, drugAbstract
In this work, the interactions between the active pharmaceutical ingredient (API) clonidine with carbon-based fullerenes, C30 and C36, and their boron- and nitrogen-doped variants, are explored using density functional theory (DFT) for a detailed computational study based mainly on the analysis of densities of states and electronic charges. The doped C30 fullerenes significantly enhance their interaction with the drug compared to the pristine C30 fullerene. Overall, the interactions of clonidine with C30-B are stronger than C30-N. C36-B2 and C36-N2 fullerenes are less reactive than C30-B and C30-N fullerenes. This work emphasizes the role of computational chemistry in assisting in green chemistry research by optimizing drug-fullerene interactions, paving the way for future experimental investigations in this field.
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