Anticancer drugs delivery and adsorption computations in pure and Stone-Wales defect armchair graphene nanoribbons

In this study, armchair graphene nanoribbons (AGNRs) and AGNRs Stone-Wales defects-based delivery nanomaterials were developed via QuantumATK and used to deliver four anticancer drugs (Hydroxyurea (HU), Thiotepa (TP), Nitrosourea (NU), and Fluorouracil (FU)). Using density functional theory (DFT), the electrical and optical characteristics of the interaction of HU, TP, NU, and FU molecules on AGNRs and AGNRs-SW defects were investigated. The results indicate that AGNRs and AGNRs-SW are more stable and less reactive after interaction with HU, TP, NU, and FU anticancer drugs, as a consequence of the rise in total energy values. The highest Eads values for the HU/AGNRs-SW, TP/AGNRs-SW, NU/AGNRs-SW, and FU/AGNGs-SW structures are -7.534, -5.917, -8.972, and -6.027 eV, respectively. On the basis of these values, it has been determined that AGNRs-SW has a greater attraction for HU, TP, NU, and FU molecule adsorption than other structures.