Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Victoria M. Bassey, Emmanuel E.D. Okon, Hitler Louis, Innocent Benjamin, Kelechi Chukwuemeka, Terkumbur E. Gber, Miracle C. Ezekiel, Suhaila W. Qader, Adedapo S. Adeyinka

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Cancer remains a major global health concern, necessitating the development of novel and more effective treatment strategies. This research focused on exploring the potential of silicene as a nano-drug delivery platform. Silicene, a two-dimensional honeycomb structure, has garnered attention as an alternative to graphene, germanenes, and stanenes due to its comparative advantages in interfacing with micro or nano electronic devices. In this study, we investigated the co-doping of Ag-doped silicene with B, N, P, and S to evaluate their potential as adsorbents for delivering dacarbazine (DCB). Density functional theory (DFT) calculations at the ωB97XD/def2SVP level of theory were utilized to analyze their sensitivity, conductivity, stability, and reactivity. The geometry optimization results revealed that the introduction of B, N, P, and S as co-dopants significantly reduced the Ag52—Si30 bond in the Ag-functionalized silicene nano surface from 2.589 Å to a range of 2.241–2.074 Å. Likewise, a similar post-co-doping magnitude reduction effect was observed in the energy gaps, with the interactions ranging from 3.1186—3.7325 eV. Regarding adsorption characteristics, the Ead values indicated physisorption in the B, N, and P-co-doped interactions and chemisorption in the S-co-doped system, with values of 28.399, 147.445, 235.100, and -141.345 kcal/mol, respectively. After incorporating the basis set superposition error (BSSE) correction to the calculated adsorption energies, the adjusted values were obtained as follows: dcb_B@AgSi, dcb_P@AgSi, and dcb_N@AgSi exhibited 28.400, 135.103, and 147.446 kcal/mol, respectively. Meanwhile, dcb_S@AgSi displayed an adsorption energy of -142.344 kcal/mol. Furthermore, analyzing the results using QTAIM and NCI revealed the presence of non-covalent interactions, as well as partial and covalent interactions. This study sheds light on the promising therapeutic potential of B, N, P, and S co-doped Ag-functionalized silicene nano systems as efficient nano-drug delivery agents for dacarbazine (DCB). The insights gained from this research could pave the way for the development of advanced drug delivery systems with enhanced sensitivity and stability.

Original languageEnglish
Article number100297
JournalChemical Physics Impact
Publication statusPublished - Dec 2023


  • Dacarbazine (DCB)
  • Drug delivery
  • Heteroatoms
  • Metalloid
  • Silicene

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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