Clopidogrel-Fullerene Interactions: Improvement into Nanocarrier Design for Cardiovascular Applications
DOI:
https://doi.org/10.70567/mc.v41i22.118Keywords:
DFT, Clopidogrel, adsorption, fullerene, nanocarrierAbstract
In this work, C30 fullerenes and clopidogrel drug are investigated as potential nanocarriers for sustained release applications. To carry out this study, the DFT (Density Functional Theory) method was used with the VASP (Vienna Ab initio Simulation Package) software that allows ab initio quantum calculations to be performed. The analysis focuses on the study of the energy and interactions between clopidogrel and fullerenes. Specifically, fullerenes doped with boron and nitrogen showed optimal behavior due to their negative charge. Active sites of the active ingredient (API) of clopidogrel were identified, highlighting the ones where the sulfur atom has a high electronic affinity. The analysis provides valuable information on the properties and potential applications of fullerenes in the pharmaceutical industry.
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