Mohamed J. Saadh, Saade Abdalkareem Jasim, Ahmed Mahal, Oswaldo Villacrés Cáceres, Carlos Santiago Curay Yaulema, Ahmad J. Obaidullah, Mohammed Abed Jawad, Hussam Abdali Abdulridui, Rahadian Zainul
We explore the Sc-decoration influence on the drug-delivery capability of a GaN nanotube (GNNT) by density functional theory computations. The pure GNNT was not suitable for delivering of 5-fluorouracil (FU), but decorating Sc into the GNNT improves its adhesion capacity and performance for FU delivery. Sc generates new virtual orbitals which are ideal for the FU nucleophilic attack. In low-pH cancerous cells, a drug release mechanism was introduced, which resulted in protonation of FU, separating it from the nanotube. The energy of adsorption changes from −30.2 kcal/mol in gas phase changes to −14.3 kcal/mol in the acidic tumors. Also, the interaction distance between FU and the Sc@GNNT increases to 3.06 Å. Overall, these findings suggest that Sc-decorated GNNTs have the potential to be employed as a drug delivery vehicle for treating cancers. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Medical Laboratory Techniques Department, Al-Maarif University College, Anbar, Iraq; Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq; Escuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba, 060106, Ecuador; Facultad de Ciencias, Escuela Superior Politécnica de Chimborazo (ESPOCH), Panamericana Sur km 1 1/2, Riobamba, 060155, Ecuador; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh, 11451, Saudi Arabia; Department of Pharmaceutics, Al-Nisour University College, Baghdad, Iraq; Department of Pharmaceutics, Al-Hadi University College, Baghdad, 10011, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Institut für Chemie, Universität Rostock, Albert-Einstein-Strasse 3a, Rostock, 18059, Germany; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
