Synthesis, optimization, DFT/TD-DFT and COX/LOX docking of new Schiff base N'-((9-ethyl-9H-carbazol-1-yl)methylene)naphthalene-2-sulfonohydrazide
Publication Type
Original research
Authors

Condensing naphthalene-2-sulfonylhydrazide with 9-ethyl-9H-carbazole-1-carbaldehyde enabled to prepare the N'-((9-ethyl-9H-carbazol-1-yl)methylene)naphthalene-2-sulfonohydrazide as new Schiff base (S.B.)  ligand with a high yield. A wide range of physicochemical measurements, such as CHN-elemental analysis, UV-Vis., NMR, FT-IR, and mass spectrometry (ESI-MS) were used to extensively investigate the structural properties of the prepared S.B. ligand. Moreover, the highest level of B3LYB/DFT also served to optimize the 3D structure of the S.B, the experimental optical UV-Vis absorption measurements was compared to the theoretical DFT/TD-DFT study under identical conditions using the same solvent. Furthermore, the anti-inflammatory possible future capability was evaluated via the LOX/COX molecular docking against the desired S.B. ligand.

Journal
Title
Ismail Warad
Publisher
Ismail Warad
Publisher Country
Palestine
Publication Type
Prtinted only
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