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<p>Cancer remains a leading global health challenge, necessitating advanced drug delivery systems to overcome the limitations of conventional therapeutics. Curcumin, a potent natural anticancer agent, suffers from poor bioavailability, hindering its clinical application. This study investigates graphene oxide (GO) nanosheets as a promising nanocarrier for enhancing curcumin delivery using density functional theory (DFT) calculations. We examine the stability, electronic properties, and noncovalent interactions of curcumin-GO complexes to evaluate their potential for targeted drug delivery. Computational simulations at the B3LYP/6-31G(d) level with Grimme’s D3 dispersion correction reveal that curcumin adsorbs onto GO via physical interactions, with BSSE-corrected adsorption energies up to -34.24&#xa0;kJ/mol in aqueous environments. The most stable configurations are stabilized by dual hydrogen bonding and optimized π-π stacking, facilitated by a 15° molecular tilt. The binding process is driven by dual hydrogen bonding and π–π stacking. While the aqueous solvent stabilizes all individual components, the adsorption remains highly favorable in water, with BSSE-corrected interaction energies up to -34.24&#xa0;kJ/mol. The most stable configurations are (14.12 Debye). Electronic analyses confirm substantial charge transfer (0.16 e) and orbital delocalization, indicating heightened reactivity. Reduced density gradient (RDG) analysis further validates the dominance of hydrogen bonding and van der Waals forces. These results reveal key energetic and electronic properties suggesting that GO is a promising nanocarrier to enhance curcumin’s stability and to facilitate a potential controlled release mechanism. The findings provide critical molecular-level insights for designing efficient GO-based nanocarriers, advancing curcumin’s potential in cancer therapy.</p>

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Density Functional Theory Calculations on the Adsorption of Curcumin Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery System

  • 期刊论文

  • 发表日期：

    2025年12月18日

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  • Arash Vakilzadeh Kashani,
  • Hamed Bahrami,
  • Shabnam Nadarlou,
  • Kobra Rostamizadeh,
  • Hafezeh Salehabadi

摘要

Cancer remains a leading global health challenge, necessitating advanced drug delivery systems to overcome the limitations of conventional therapeutics. Curcumin, a potent natural anticancer agent, suffers from poor bioavailability, hindering its clinical application. This study investigates graphene oxide (GO) nanosheets as a promising nanocarrier for enhancing curcumin delivery using density functional theory (DFT) calculations. We examine the stability, electronic properties, and noncovalent interactions of curcumin-GO complexes to evaluate their potential for targeted drug delivery. Computational simulations at the B3LYP/6-31G(d) level with Grimme’s D3 dispersion correction reveal that curcumin adsorbs onto GO via physical interactions, with BSSE-corrected adsorption energies up to -34.24 kJ/mol in aqueous environments. The most stable configurations are stabilized by dual hydrogen bonding and optimized π-π stacking, facilitated by a 15° molecular tilt. The binding process is driven by dual hydrogen bonding and π–π stacking. While the aqueous solvent stabilizes all individual components, the adsorption remains highly favorable in water, with BSSE-corrected interaction energies up to -34.24 kJ/mol. The most stable configurations are (14.12 Debye). Electronic analyses confirm substantial charge transfer (0.16 e) and orbital delocalization, indicating heightened reactivity. Reduced density gradient (RDG) analysis further validates the dominance of hydrogen bonding and van der Waals forces. These results reveal key energetic and electronic properties suggesting that GO is a promising nanocarrier to enhance curcumin’s stability and to facilitate a potential controlled release mechanism. The findings provide critical molecular-level insights for designing efficient GO-based nanocarriers, advancing curcumin’s potential in cancer therapy.