Ahmed Ibrahim Hamzah, Nidal M. Hussein, Karrar Hazim Salem, Shelesh Krishna Saraswat, Mandeep Kaur, Harpreet Kaur, Ekhlas Hammadi khaleel, Mohamed Abbas, Rahadian Zainul
In order to reduce adverse effects of chemotherapy drugs and improve efficacy of cancer therapy, it is important to discover an appropriate carrier for delivering anticancer medications. Currently, there is a significant amount of research focused on the utilization of nanomaterials as drug carriers for delivering medications into tumor cells. The adsorption characteristics, electronic sensitivity, and reactivity of undoped and doped (Si and Ge)-NC3S materials towards hydroxyurea (HU) drug have been examined using DFT calculations in both gaseous and aqueous environments. Based on our computations, it was observed that hydroxyurea (HU) drug undergoes physical adsorption over pristine C3NNS (carbon nitride nanosheet) with energy values of −0.49 eV and −0.13 eV, accompanied by a slight transfer of charge of approximately −0.075e and 0.092e in the aqueous and gaseous environments, respectively, within the most stable complex. However, upon substituting one the of central N (N) atoms with either a silicon (Si) or germanium (Ge) atom, sensitivity of doped NC3S (nitrogen-centered triazine-based graphitic carbon nitride) material significantly increases towards the hydroxyurea (HU) drug molecules. The hydroxyurea (HU) drug exhibits a preference for chemical adsorption on the Si-NC3S and Ge-NC3S materials with energy values of −1.36 and −1.71 eV in gaseous medium, and −1.08 and −1.47 eV in aqueous phase, respectively, within the most stable complexes. Hence, metal-doped C3NNTs have the potential to serve as promising candidates for adsorbing HU molecules in drug delivery systems (DDSs) within the field of nanomedicine. © 2024 Elsevier B.V.
Faculty of Pharmacy, Jabir Ibn Hayyan Medical University, Najaf, Iraq; Nursing Department, Altoosi University College, Najaf, Iraq; Department of Civil Engineering, Faculty of Engineering, University of Petra, Amman, Jordan; College of Medical and Health Technologies, Al-Zahraa University for Women, Karbala, Iraq; Department of Electronics and Communication Engineering, GLA University, Mathura, 281406, India; 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 Basic & Applied Sciences, Shobhit University, Uttar Pradesh, Gangoh, 247341, India; Department of Health & Allied Sciences, Arka Jain University, Jharkhand, Jamshedpur, 831001, India; Al-Mustaqbal University, Collge of Technologies for Medical and Health Sciences, Radiological Techniques Department, Babylon, 51001, Iraq; Electrical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; 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
