Synthesis, molecular modelling and antibacterial activity of 4-aryl-thiosemicarbazides

Abstract N-Substituted phenyl/cyclohexyl-2-(pyridine-4-carbonyl) hydrazine-1-carbothioamides (2a–r) were synthesized, characterized by spectral and analytical data. The compounds evaluated for antibacterial activity the disc diffusion method. Most of showed against Gram-positive bacteria. Compound 2h with 4-Sulfapyrimidine phenyl substitution was found to be most promising candidate, active methicillin-resistant Staphylococcus aureus (MRSA) strains minimum inhibitory concentration (MIC) (2–7 μg/mL). From docking study, we predicted that (2r, 2g, 2h, 2o, 2p 2e) possess better having a good binding affinity target protein they could used as potential drugs antimicrobials. Amongst all docked compounds, compound presented near & interaction score DNA gyrase enzymes reference ciprofloxacin.