Mohamed J. Saadh, Yathrib Ajaj, Mohammed Ahmed Mustafa, Anupam Yadav, Pooja Bansal, Harpreet Kaur, Paulina Fernanda Bolaños Logroño, Rahadian Zainul, Mohamed Abbas, Shatrudhan Pandey
Due to the advancements in nanoscience, there has been a steady rise in the utilization of low-dimensional nanomaterials as efficient sensors in clinical practice. This research undertook a theoretical investigation aimed at proposing a prospective sensor for the allopurinol (APN) drug. The study focused on examining the fundamental interactions between the drug molecule and two nanosheets, namely graphene (GNS) and nitrogen carbide (NC3NS), employing DFT B3LYP/6-31G(d,p) in both aqueous and gaseous media. A range of adsorption energy (Eads) values for APN-NC3NS conjugated structures (CSs) was observed, ranging between −31 kcal mol−1 and −20 kcal mol−1, indicating weak chemisorption. This observed interaction can be attributed to the transfer of charge from APN to NC3NS, a phenomenon verified and characterized using reduced density gradient analysis, natural bond analysis, and the quantum theory of atoms in molecules. The APN-NC3NS conjugated structure exhibited the most significant reductions in the energy gap (Eg), with a decrease of 42.37 % in the gas phase and 30.11 % in water. This observation was further supported by frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses. Additionally, the NC3NS nanosheet's advantageous ability to quickly recover (within the millisecond range) positions it as a promising candidate for the efficient detection of APN molecules. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; Engineering Department, College of Engineering and Computer Science, German University of Technology in Oman, Oman; Department of Medical Laboratory Technology, University of Imam Jaafar AL-Sadiq, Iraq; Department of Computer engineering and Application, GLA University Mathura, 281406, India; Department of Biotechnology and Genetics, Jain (Deemed-to-be) University, Karnataka, Bengaluru, 560069, India; Department of Allied Healthcare and 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; Facultad de Ciencias, Escuela Superior Politécnica de Chimborazo (ESPOCH), Panamericana Sur km 1 1/2, Riobamba, 060155, Ecuador; 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; Electrical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Production and Industrial Engineering, Birla Institute of Technology, Mesra, Ranchi, 835215, India; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Center for Energy and Power Electronics Research (CEPER), Universitas Negeri Padang, West Sumatera, Padang, Indonesia
