Dithiocarbazate derivatives have shown significant bioactivities especially as antibacterial agents. However due to the poor penetration into bacteria and its toxicity, their potential as a good antibacterial agent was dismissed. Therefore, the purpose of this study was to synthesize a new substituted dithiocarbazate derivative, S-benzyl-α-N-(anisoyl) dithiocarbazate (SB4OME) and its metal complex. SB4OME behaves as a tridentate chelating agent that coordinates with the metal ions with the general formula of [M(SB4OME)2] where M is Cu2+, Zn2+, Co2+ and Ni2+. All the compounds were characterized with various physico-chemical techniques including melting point analysis, FT-IR spectroscopy, UV–Vis spectroscopy, NMR spectroscopy, magnetic susceptibility and molar conductivity measurements. The antibacterial activity of all the compounds was tested against Staphylococcus aureus (ATCC 25923), Bacillus cereus (ATCC 11778), Pseudomonas aeruginosa (ATCC 27853) and Escherichia coli (ATCC 25922). The complexes significantly exhibited a stronger antibacterial activity than SB4OME against specific bacteria. All compounds showed a good drug like character through ADMET investigation, which was determined using SwissADME and Pro Tox-II. This showed that SB4OME and its complexes reduced the toxicity of dithiocarbazate derivatives and significantly enhanced their penetration in bacteria due to the coordination with metal ions resulting in increased bioactivity
