Synthesis, in-vitro and in-silico antibacterial and computational studies of selected thiosemicarbazone-benzaldehyde derivatives as potential antibiotics

Abstract Three new Schiff bases, (Z)-2-(4-(dimethylamino)benzylidene)-N-methylhydrazinecarbothioamide (PDM), (Z)-2-(2-hydroxy-5-nitrobenzylidene)-N-methylhydrazinecarbothioamide (5NS) and (Z)-2-(4-cyanobenzylidene)-N-methylhydrazinecarbothioamide (4CN) of thiosemicarbazone-benzaldehyde derivatives were synthesized by condensation reaction. These compounds formed from the reaction 4-methyl-3-thiosemicarbazide with p-dimethylaminobenzaldehyde, 5-nitrosalicylaldehyde 4-formylbenzonitrile respectively. The molecules screened against bacterial isolates; Gram-positive ( Staphylococcus aureus Bacillus cereus ), Gram-negative Klebsiella pnuemoniae Pseudomonas aeruginosa ) bacteria using agar well diffusion technique, supported molecular docking theoretical analysis through computational approach adopting a coupled DFT-B 3 LYP 6-31G(d) basis set. in-vitro antibacterial studies proofed that have broad-spectrum activity isolates while 5NS (21.0 mm) PDMA (9.5 higher activities than standard drug, streptomycin (16.5 (9.0 Theoretical established fact these bases could be explored further as bioactive infections also corrosion inhibitors metals in oil gas industry. Graphical abstract