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1 Polish Journal of Chemical Technology

1 2022

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

Bhat Mashooq Ahmad, Naglah Ahmad M., Khan Azmat Ali, Al-Dhfyan Abdullah

Polish Journal of Chemical Technology

2022

Vol. 24, nr 1

39--46

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