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<p>This work employs Density Functional Theory (DFT) to analyze the interaction between active pharmaceutical ingredients (clonidine and clopidogrel) and carbon-based fullerenes (C30, C36), including their B- and N-doped variants. The results reveal that the doped fullerenes enhance their interaction with the drugs compared to pristine C30 fullerene. Calculated adsorption energies show that B- and N- doping improve the drug’s affinity for the C30 fullerene. B- and N- doped fullerenes change the electronic properties of the combined system, particularly increasing the density of states near the Fermi level, enhancing the adsorption of the drugs. In general, interactions by B-doping are stronger than N-doping, while, clonidine is stronger adsorbed than clopidogrel. In contrast, the C36 doped fullerenes show significant changes in charge density that contribute to repulsion and structural deformation. The interaction of C36-N2 with the drugs is energetically unfavorable while C36-B2 behavior is similar to an un-doped C30 fullerene. An improvement in the adsorption is not observed for dual-atom doping compared to single-atom doping. Similarly, increasing the fullerene size does not show an enhancement in the adsorption behavior. This work highlights the importance of computational chemistry in characterizing drug-fullerene interactions, paving the way for future experimental research in this field.</p>

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Enhancing Clopidogrel-Clonidine─Fullerene Interactions: Insights from the Energy and the Electronic Structure DFT Calculations

  • 期刊论文

  • 发表日期：

    2026年6月26日

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  • B. Ocampo Cárdenas,
  • A. Díaz Compañy,
  • G. Dodero,
  • S. Simonetti

摘要

This work employs Density Functional Theory (DFT) to analyze the interaction between active pharmaceutical ingredients (clonidine and clopidogrel) and carbon-based fullerenes (C30, C36), including their B- and N-doped variants. The results reveal that the doped fullerenes enhance their interaction with the drugs compared to pristine C30 fullerene. Calculated adsorption energies show that B- and N- doping improve the drug’s affinity for the C30 fullerene. B- and N- doped fullerenes change the electronic properties of the combined system, particularly increasing the density of states near the Fermi level, enhancing the adsorption of the drugs. In general, interactions by B-doping are stronger than N-doping, while, clonidine is stronger adsorbed than clopidogrel. In contrast, the C36 doped fullerenes show significant changes in charge density that contribute to repulsion and structural deformation. The interaction of C36-N2 with the drugs is energetically unfavorable while C36-B2 behavior is similar to an un-doped C30 fullerene. An improvement in the adsorption is not observed for dual-atom doping compared to single-atom doping. Similarly, increasing the fullerene size does not show an enhancement in the adsorption behavior. This work highlights the importance of computational chemistry in characterizing drug-fullerene interactions, paving the way for future experimental research in this field.