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<p>Designing efficient nanocarriers for targeted cancer therapy requires a deep understanding of drug–nanomaterial interactions at the molecular level. In this study, the adsorption behavior of four clinically relevant anticancer drugs, 6-mercaptopurine (6-MP), hydroxyurea (HU), chlormethine (CM), and 5-fluorouracil (5-FU), on a CC1 nanocage was systematically investigated using density functional theory (DFT). Geometry optimizations and thermodynamic analyses were performed at the ωB97XD/6-31G(d, p) level, while optical properties were assessed through time-dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d, p) level. The computed adsorption energies and electronic descriptors revealed that all drug–nanocage interactions are spontaneous and exothermic in an aqueous medium, with 5-FU exhibiting the strongest binding (− 8.68&#xa0;kcal/mol). TD-DFT spectra displayed redshifts in absorption peaks after adsorption, signifying charge transfer between the drugs and the CC1 framework. Moreover, topological (QTAIM) and Non-Covalent Interaction (NCI) analyses confirmed that van der Waals forces primarily stabilize the complexes. The short recovery times predicted for the drug-loaded nanocage suggest efficient release kinetics under physiological conditions. Overall, this theoretical study provides a molecular-level perspective on CC1 nanocage–drug interactions, offering useful insights for the rational design of carbon-based nanocarriers in targeted anticancer drug delivery.</p>

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Computational exploration of anticancer drug adsorption on a porous organic nanocage: Insights from density functional theory for targeted nanocarrier design

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月5日

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  • Afrasim Moin,
  • Zahrah Ali Asiri,
  • Mona Al Hamod,
  • Noura Al Hamood,
  • Shahad Mari Salem Alshahrani,
  • Farhat Fatima,
  • Ali H. Alamri,
  • Adel Al Fatease,
  • Riyaz Ali M Osmani,
  • Mohamed Rahamathulla,
  • Umme Hani

摘要

Designing efficient nanocarriers for targeted cancer therapy requires a deep understanding of drug–nanomaterial interactions at the molecular level. In this study, the adsorption behavior of four clinically relevant anticancer drugs, 6-mercaptopurine (6-MP), hydroxyurea (HU), chlormethine (CM), and 5-fluorouracil (5-FU), on a CC1 nanocage was systematically investigated using density functional theory (DFT). Geometry optimizations and thermodynamic analyses were performed at the ωB97XD/6-31G(d, p) level, while optical properties were assessed through time-dependent DFT (TD-DFT) calculations at the B3LYP/6-31G(d, p) level. The computed adsorption energies and electronic descriptors revealed that all drug–nanocage interactions are spontaneous and exothermic in an aqueous medium, with 5-FU exhibiting the strongest binding (− 8.68 kcal/mol). TD-DFT spectra displayed redshifts in absorption peaks after adsorption, signifying charge transfer between the drugs and the CC1 framework. Moreover, topological (QTAIM) and Non-Covalent Interaction (NCI) analyses confirmed that van der Waals forces primarily stabilize the complexes. The short recovery times predicted for the drug-loaded nanocage suggest efficient release kinetics under physiological conditions. Overall, this theoretical study provides a molecular-level perspective on CC1 nanocage–drug interactions, offering useful insights for the rational design of carbon-based nanocarriers in targeted anticancer drug delivery.