Abstract 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 disc diffusion 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 ciprofloxacin.

中文翻译：

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4-芳基氨基硫脲的合成、分子建模及抗菌活性

摘要 合成了N-取代苯基/环己基-2-(吡啶-4-羰基)肼-1-硫代碳酰胺(2a-r)，并通过光谱和分析数据进行了表征。通过圆盘扩散法评估化合物的抗菌活性。大多数化合物显示出对革兰氏阳性细菌的活性。发现具有 4-磺胺嘧啶苯基取代的化合物 2h 是最有希望的候选物，对革兰氏阳性和耐甲氧西林金黄色葡萄球菌 (MRSA) 菌株具有活性，最小抑制浓度 (MIC) 为 (2–7 μg/mL)。通过对接研究，我们预测化合物（2r、2g、2h、2o、2p和2e）与靶蛋白具有良好的结合亲和力，具有更好的抗菌活性，可作为潜在的抗菌药物。在所有停靠的化合物中，