DFT Studies on the Nalidixic Acid Interactions with C8B6N6 Nanocluster
نویسندگان
1 Al-Zahrawi University College, Karbala, Iraq
2 Faculty of Pharmacy, University of Szeged, Eötvös u 6., 6720 Szeged, Hungary
3 Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
4 College of MLT, Ahl Al Bayt University, Iraq
doi
10.22034/crl.2024.478064.1418چکیده
The study examined the effectiveness of C8B6N6 nanoclusters in acting as both an adsorbent and sensor for removing and detecting nalidixic acid (NA) using density functional theory computations. The findings indicated that the interaction between NA and C8B6N6 is feasible, exothermic, and spontaneous, highlighting the potential of C8B6N6 as an efficient adsorbent for NA removal. The research also investigated the impact of water as the solvent and varying temperature on the thermodynamic parameters, revealing no significant influence on the interactions. Additionally, the Frontier Molecular Orbital (FMO) analysis revealed notable changes in the bandgap of C8B6N6 from 8.09 (eV) to 5.46 (eV) (-32.46%) during the adsorption process, suggesting its potential use as an effective electrocatalytic modifier for the electrochemical detection of NA. Other FMO parameters were also discussed in details. Overall, this study provides valuable insights into the potential use of C8B6N6 as an efficient adsorbent and sensor for the removal and detection of NA.
