Interaction of carbon nanotubes (CNT) with Amoxicillin antibiotic by computational analysis

International Journal of Bio-Inorganic Hybrid Nanomaterials

دوره 11، شماره 1، فروردین 2022، صفحه 5-11   

نوع مقاله: Research Paper

چکیده

In this research, the performance of Carbone nanotubes (CNT) as a sensing material and adsorbent for the detection and removal of Amoxicillin was investigated. at the first, the structures of Amoxicillin and CNT were optimized with Gaussian program. Then, using the molecular docking strategy and its grading system, they were computed the arrangement of 10 structures with more negative binding energy than other . Finally, for the best arrangement of Amoxicillin with CNT, molecular orbitals evaluations and depedents parameters , binding energy and other thermodynamic parameters evaluated, the results indicated that the adsorption of Amoxicillin antibiotic on CNT was an exothermic. This procedure was carried out at 298 K and 1 atm. Finally, the QTAIM calculations were performed to evaluate the type of interaction and bonds created between amoxicillin and CNT.

کلیدواژه‌ها

Amoxicillin antibiotic؛ Carbone nanotubes (CNT)؛ Molecular docking؛ QTAIM