Synthesis, DFT and Molecular docking studies in search of antimicrobial activity of (E)-4-((2-carbamothioylhydrazineylidene) methyl) benzoic acid

The bioactive molecule (E)-4-((2-carbamothioylhydrazineylidene)methyl)benzoic acid (ligand), was synthesized and analysed spectroscopically (ESI-MS, FT-IR, 1H and 13C-NMR, UV-Vis) and quantum chemically by density functional theory approach (DFT). When compared to the experimental spectra, the computational results for FT-IR, NMR (1H and 13C), and UV-Vis were found to be in good agreement. When four antimicrobial Enoyl-Acyl Carrier Protein Reductases were docked with the ligand nicotinamide-adenine-dinucleotide (NADH) (PDBID:1D7O) exhibited the lowest binding energy (-7.2 kcal/mol). The drug-likeness studies were also per-formed to check drug like nature of the molecule which showed good bioavailability score. The antibacterial activity of the synthesized ligand was tested against four bacterial species with Salmonella sp. showing the highest zone of inhibition.

Automated summary

The synthesis and spectroscopic analysis of the bioactive molecule (E)-4-((2-carbamothioylhydrazineylidene)methyl)benzoic acid (ligand) were conducted using techniques such as ESI-MS, FT-IR, 1H and 13C-NMR, and UV-Vis. The computational results for FT-IR, NMR (1H and 13C), and UV-Vis were found to be consistent with the experimental spectra. Docking of four antimicrobial Enoyl-Acyl Carrier Protein Reductases with the ligand nicotinamide-adenine-dinucleotide (NADH) (PDBID:1D7O) showed the lowest binding energy (-7.2 kcal/mol). Drug-likeness studies confirmed the good bioavailability score of the molecule. The synthesized ligand exhibited antibacterial activity, with Salmonella sp. showing the highest zone of inhibition.