Isatin based thiosemicarbazone derivatives as potential bioactive agents: Anti-oxidant and molecular docking studies

•Synthesized novel isatin based thiosemicarbazone compounds.•Structure was confirmed by spectroscopic techniques and single crystal XRD.•In silico screening of anti-inflammatory and anti-tuberculosis properties.•Thiosemicarbazone derivatives showed anti-oxidant and anti-haemolytic properties.

A new series of isatin based thiosemicarbazones has been synthesized from benzylisatin and unsubstituted/substituted thiosemicarbazides (1–5). The synthesized compounds were characterized by elemental analyses, and UV–Visible, FT-IR, 1H & 13C NMR and mass spectroscopic techniques. Three dimensional molecular structure of three compounds (1, 3 and 4) was determined by single crystal X-ray crystallography. Anti-oxidant activity of the thiosemicarbazone derivatives showed their excellent scavenging effect against free radicals. In addition, all the compounds showed good anti-haemolytic activity. In silico molecular docking studies were performed to screen the anti-inflammatory and anti-tuberculosis properties of thiosemicarbazone derivatives.

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