Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Terkumbur E. Gber, Benjamin Etinwa, Innocent Benjamin, Ernest Ekereke, Offiong E. Offiong, Adedapo S. Adeyinka, Hitler Louis

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over the years. To address this adverse effect, there is a critical need for a smart and targeted drug delivery system (Nano carrier) that can effectively deliver the drug to the tumor site while minimizing side effects for the patient. In this study, we employed density functional theory computations at (DFT)/ωB97XD/6–311++G (d, p) level of theory to evaluate the adsorption properties of functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, and OH@BGP, for the delivery of the HU anticancer drug. The electronic properties analysis revealed that COOH@BGP/HXU (M2) exhibited the most favorable reactivity with an energy gap value of 5.3756 eV, making it the most reactive surface compared to other complexes investigated. Moreover, a comprehensive natural bond orbital analysis was conducted to investigate hyper-conjugative effects, hybridization, charge transfer, and H-bonding interactions within the systems studied. The results confirmed the following trend: HXU-COOH@BGP (M2) > HXU-OH@BGP (K2) > HXU-NH2@BGP (Q2). Additionally, topological analysis (QTAIM) and Non-covalent interaction (NCI) analysis were performed to ascertain the interaction forces at play. The results strongly support the significant electrostatic force of interaction in the M2 complex, suggesting the presence of hydrogen bond interactions that facilitate the doped surface's ability to bind with HXU and enhance the smooth delivery of the investigated drug. Furthermore, the adsorption studies revealed negative adsorption energy values, indicating favorable adsorption. Among all the analyzed complexes, M2 nanocarrier demonstrated the most suitable characteristics for the delivery of the HXU anticancer drug. These findings hold promise for the development of an efficient and targeted drug delivery system that could potentially mitigate the toxicity associated with HU and enhance cancer treatment outcomes."

Original languageEnglish
Article number100291
JournalChemical Physics Impact
Publication statusPublished - Dec 2023


  • Adsorption
  • Anticancer drug
  • Drug delivery
  • Hydroxyurea
  • Nano carrier

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biophysics
  • Atomic and Molecular Physics, and Optics
  • Biochemistry
  • Materials Science (miscellaneous)
  • Condensed Matter Physics
  • Physics and Astronomy (miscellaneous)
  • Physical and Theoretical Chemistry


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