Rahadian Zainul, Amanpreet Sandhu, Ahmed Mahal, Ahmed Mohammed Mahmood, Radhwan Abdul Kareem, Hayder Saadoon Abdulaali, Ameer Hassan Idan, Ahmad J. Obaidullah, Salah Hassan Zain Al-Abdeen
By employing the density functional theory (DFT), the present investigation studied the adsorption of an anti-Parkinson drug called Amantadine (AM) onto the nanoclusters of B24N24 and Al24N24. Through their –NH2 group, the molecules of Amantadine interacted with the B or Al head of the AlN(BN) nanoclusters, and it was found that the change in the free Gibbs energy was –32.3 (−27.2) kcal/mol. The increased dosage of Amantadine led to weaker AM/cluster interactions, which is attributable to the steric effect. The molecule of Amantadine was subjected to electrostatic adsorption onto the nanoclusters of AlN and charge transfer adsorption onto the nanoclusters of BN. The Amantadine adsorption led to a dramatic decrease from 4.47 eV to 3.63 eV in the work function of the AlN nanoclusters. As a result, the electron field emission improved. Thus, one may use AlN nanoclusters as an Φ-type chemical sensor for the detection of Amantadine molecules. The AM adsorption onto the BN nanoclusters resulted in noticeable HOMO destabilization and decreased HOMO-LUMO energy gap from 6.84 eV to 5.67 eV. Consequently, a great increase was observed in the electrical conductivity of the BN nanoclusters. As a result, one may use BN nanoclusters as a suitable candidate for manufacturing electronic sensors with the capability of detecting Amantadine. © 2024 Elsevier B.V.
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; Department of Applied Sciences, Chandigarh Engineering College, Chandigarh Group of Colleges-Jhanjeri, Punjab, Mohali, 140307, India; Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Kurdistan Region, Erbil, Iraq; Department of Optics Techniques, Health and Medical Techniques College, Alnoor University, Mosul, Iraq; Ahl Al Bayt University, Kerbala, Iraq; College of Technical Engineering, National University of Science and Technology, Dhi Qar, 64001, Iraq; Al-Zahrawi University College, Karbala, Iraq; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh, 11451, Saudi Arabia; Department of Medical Laboratories Technology, AL-Nisour University College, Baghdad, Iraq; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
