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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۳، شماره ۱، صفحات ۲۰۴-۲۲۴
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عنوان انگلیسی New Schiff base Derivatives Bearing Sulfonamide Moiety: Synthesis, In vitro Antimicrobial Activity, DFT Calculations, ADMET and Molecular Docking Study
چکیده انگلیسی مقاله In the present work (E)-4-((4-(benzyloxy) benzylidene) amino)-N-(5-methylisoxazol-3-yl) benzenesulfonamide (L1) and (E)-N-(5-methylisoxazol-3-yl)-4-((4-nitrobenzylidene) amino) benzenesulfonamide (L2) have been successfully prepared in alcoholic medium with Hydrochloric acid HCl as a catalytic agent. L1 and L2  have been characterized by elemental analysis, FT-IR, 1H NMR, 13C-NMR, SM, and UV-visible spectroscopy. Theoretical calculations were performed at the DFT level of theory using the B3LYP functional and the 6-31G (d, p) basis set, and electronic properties were calculated using the Time-Dependent Density Functional Theory (TD-DFT) method. In addition to the optimized geometrical structure, Frontiers molecular orbital HOMO/LUMO and NBO charges have been investigated to describe the chemical reactivity of the compounds. The vibrational wavenumbers were calculated and they correlated well with the experimental data. The antibacterial activity of the ligands was tested. The results revealed that the synthesized compound exhibited good to moderate antibacterial activity. Furthermore, interactions between synthesized compounds and bacterial proteins were evaluated by molecular docking while pharmacokinetics and toxicity were studied by ADMET analysis.
کلیدواژه‌های انگلیسی مقاله Schiff Base,Dulfamide derivative,DFT,In vitro antimicrobial activity,Molecular Docking,ADMET analysis
نویسندگان مقاله Samira Zerrouki |
Laboratoire de Physico-Chimie Théorique et de Chimie Informatique, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Afaf Bouchoucha |
Hydrometallurgy and Molecular Inorganic Chemistry Laboratory, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Fayrouz Djellouli |
Laboratoire de thermodynamique et de modélisation moléculaire, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Amal Bouzaheur |
Laboratoire de Physico-Chimie Théorique et de Chimie Informatique, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Karima Si Larbi |
Hydrometallurgy and Molecular Inorganic Chemistry Laboratory, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Mohamed Amine Bourouai |
Hydrometallurgy and Molecular Inorganic Chemistry Laboratory, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

Sihem Zaater |
Laboratoire de Physico-Chimie Théorique et de Chimie Informatique, Faculty of Chemistry, Houari Boumediene Sciences and Technology University, Algiers, ALGERIA

نشانی اینترنتی https://ijcce.ac.ir/article_714357_413dee8bfce661c22c365049013aa539.pdf
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