Mohamed J. Saadh, Mohammed Ahmed Mustafa, Pawan Sharma, Abhishek Kumar, Soud Khalil Ibrahim, Manal Morad Karim, Salah Hassan Zain Al-Abdeen, Majli Nema Hawas, Rahadian Zainul
Extensive research has been reported on the efficiency of nanomaterials for the targeted delivery of anticancer drugs. This paper exploited density functional theory (DFT) to assess the drug carrier performance of bare and X-doped ZnO nanotubes (X = In, Al, and Ge) toward the thioguanine (TG) anticancer drug. Bare ZnO nanotubes were found to be inefficient for the delivery of TG molecules. The In, Al, and Ge dopants, however, increased the adsorption energy of the ZnO nanotubes from −7.8 to –33.6, −28.5, and −30.8 kcal/mol, respectively. The natural bond orbital (NBO) analysis revealed that the charge transfer was remarkable from the adsorbate to the doped adsorbents. The solvent effects on the adsorption energy were studied in an aqueous medium. The adsorption energy of the In-doped ZnO nanotubes declined from –33.6 to −21.4 kcal/mol. It was concluded that X-doped ZnO nanotubes are promising carriers of TG drug molecules. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Department of Medical Laboratory Technology, University of Imam Jaafar AL-Sadiq, Iraq; Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Karnataka, Bengaluru, 560069, India; Department of Sciences, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; School of Pharmacy-Adarsh Vijendra Institute of Pharmaceutical Sciences, Shobhit University, Uttar Pradesh, Gangoh, 247341, India; Department of Pharmacy, Arka Jain University, Jharkhand, Jamshedpur, 831001, India; Department of Anesthesia Techniques, Al-Noor University College, Nineveh, Iraq; Collage of Pharmacy, National University of Science and Technology, Dhi Qar, 64001, Iraq; Department of Medical Laboratories Technology, AL-Nisour University College, Baghdad, Iraq; Department of Medical Laboratories Technology, Al-Hadi University College, Baghdad, 10011, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Energy and Power Electronics Research (CEPER), Universitas Negeri Padang, West Sumatera, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia
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