HARNESSING OF MOLECULAR DOCKING, DFT ANALYSIS, AND IN-VITRO STUDIES TO UNVEIL THE BIOLOGICAL ACTIVITIES OF 4-NITROPHENYLENEDIAMINE BASED SCHIFF BASE COMPLEXES
A new Schiff base of 4-NOPDCHB was produced by condensation of 4-nitrophenylenediamine with 3-chloro-5- cyclohexyl-2-hydroxybenzaldehyde. Their corresponding Schiff base complexes were synthesised with a 1:1 ratioof Schiff base and metal salts. The formed compounds were investigated by elemental analysis, UV-Vis, FT-IR, 1HNMR and magnetic moment to determine the structural properties, and the results indicate ligand coordinationtometal with azomethine N and O atoms, and other characterisation results showed that metal ions coordinate inatetradentate way. Studies of anti-inflammatory, anti-diabetic, and antioxidant qualities showed enhanced activityof synthesised compounds. The BSA protein structure has also been used in molecular docking experiments onall complexes to determine the potential binding energy of inhibitors. Furthermore, theoretical studies employingdensity functional theory (DFT) projected that the formed complexes would be more reactive to the receptor andoffered optimal geometries and electrical properties, further supporting the suggested structures of the producedmolecules.
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