Nanomed Res J 8(4):393-400, Autumn 2023 RESEARCH ARTICLE Norfloxacin Adsorpon on the Surface of B 12 N 12 and Al 12 N 12 Nanoclusters: A Comparave DFT Study Mohammad Reza Jalali Sarvestani 1 , Mahnaz Qomi 2,3,* , Simin Arabi 4 1 Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran 2 Acve Pharmaceucal Ingredients Research Center (APIRC), Tehran Medical Sciences, Islamic Azad University, Tehran, Iran 3 Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran 4 Department of Chemistry, Safadasht Branch, Islamic Azad University, Tehran, Iran * Corresponding Author Email: dr.Mahnaz.qomi@gmail.com dr.Mahnaz.qomi@gmail.com A recent study conducted using density funconal theory computaons has shed light on the potenal use of B 12 N 12 and Al 12 N 12 nanoclusters as adsorbents and sensing materials for the removal and electrochemical detecon of norfloxacin (NFX). The results of the study indicated that both B 12 N 12 and Al 12 N 12 nanoclusters are feasible opons for the removal of NFX, with B 12 N 12 being more suitable as an adsorbent and Al 12 N 12 being a beer opon as a sensing material for electrochemical detecon. The thermodynamic parameters of the study showed that NFX adsorpon on B 12 N 12 is a spontaneous, exothermic, and one-sided process, while its interacon with Al 12 N 12 is thermodynamically possible, two- sided, and equilibrium. The calculated froner molecular orbital (FMO) analysis also revealed that both nanoclusters experienced a decrease in bandgap, with Al 12 N 12 experiencing a sharper decline, indicang its suitability as a sensing material. Furthermore, the study found that NFX adsorpon on the surface of both nanoadsorbents is more favorable at lower temperatures. This finding provides valuable insights into the potenal use of these nanoclusters in NFX removal and electrochemical detecon. ARTICLE INFO Arcle History: Received 15 May 2023 Accepted 26 Jul 2023 Published 01 Aug 2023 Keywords: Norfloxacin Al 12 N 12 Adsorpon B 12 N 12 Density funconal theory ABSTRACT How to cite this article Jalali Sarvestani M.R., Qomi M., Arabid S. Norfloxacin Adsorption on the Surface of B 12 N 12 and Al 12 N 12 Nanoclusters: A Comparative DFT Study. Nanomed Res J, 2023; 8(4): 393-400. DOI: 10.22034/nmrj.2023.04.008 is work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. INTRODUCTION Antibiotics have long been a crucial component in modern medicine, saving countless lives by fighting off bacterial infections [1-3]. However, their widespread use has led to a concerning environmental issue - antibiotic contamination [4- 6]. is contamination poses a significant threat to both human health and the health of other living organisms, as it can lead to antibiotic resistance and adverse side effects [7-10]. One such antibiotic that has been identified as a major environmental contaminant is norfloxacin (NFX, Fig. 1.) [11]. is fluoroquinolone antibiotic is highly effective against both gram-positive and gram-negative microbe infections, but its adverse effects include depression, nausea, vertigo, headache, hallucinations, tremor, and insomnia [12-16]. As such, it is crucial to set up a stragtforward, fast, and reproducible technique for its removal and determination. Several methodolgies have been developed for the measurement of NFX, such as UV-Visible spectrophotometry [17], High-performance liquid chromatography [18], liquid chromatography- tandem mass spectrometry (LC-MS) [19], capillary electrophoresis [20], and fluorimetry [21]. However, these techniques suffer from various disadvantages such as being time-consuming, demanding high-cost and intricate instrumens, consuming large volumes of hazardous organic