2-Aminothiazoles are significant class of organic medicinal compounds utilized as starting material for the synthesis of diverse range of heterocyclic analogues with promising therapeutic roles as antibacterial, antifungal, anti-HIV, antioxidant, antitumor, anthelmintic, anti-inflammatory & analgesic agents. Eight compounds 1a, 2a–2g were synthesized and characterized by FTIR and NMR (1H and 13C). Evaluation of antibacterial potential against multi-drug resistant clinical isolates was performed and minimum inhibitory concentration (MIC) values were determined. Antifungal activity was also performed. Protein–ligand interactions of compounds with target enzyme were evaluated through docking studies. Resistance profiling of bacterical clinical isolates (MDRs) depicted that some standard drugs used were not active against these MDRs while our synthesized compounds showed good MIC values. Among all the synthesized compounds, 2a and 2b showed significant antibacterial potential towards gram-positive Staphylococcus epidermidis and gram-negative Pseudomonas aeruginosa at MIC 250 µg/mL and 375 µg/mL respectively. Likewise, compound 2d and 2g exhibited inhibitory potential against gram-positive Staphylococcus aureus and gram-negative Escherichia coli at MIC values of 250 and 375 µg/mL respectively. Compound 2b showed maximum antifungal potential against Candida glabrata (ATCC 62934) with a zone of inhibition 21.0 mm as compared to the reference drug nystatin which showed lesser antifungal potential with a zone of inhibition of 19.1 mm. Candida albicans (ATCC 60387) showed maximum sensitivity to compound 2a with a zone of inhibition 20.0 mm. Its antifungal activity is more in comparison to reference drug nystatin with exhibited the zone of inhibition of 19.3 mm. Designed compounds were docked with the target enzyme UDP-N-acetylmuramate/l-alanine ligase. The compound 2b showed highest binding affinity (− 7.6 kcal/mol). The synthesized compounds showed moderate to significant antibacterial and antifungal potential. It is clear from the binding affinities that compounds having hydroxyl group substituted on benzene ring possess strong binding affinity as compared to other analogues. These designed compounds could be considered to act as antagonists against target UDP-N-acetylmuramate/l-alanine ligase.

中文翻译：

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2-氨基噻唑-4-羧酸席夫碱的设计、合成和表征；针对多重耐药菌株和分子对接的抗菌评估

2-氨基噻唑是一类重要的有机药用化合物，可用作合成各种杂环类似物的起始材料，具有作为抗菌、抗真菌、抗 HIV、抗氧化剂、抗肿瘤、驱虫、抗炎和镇痛剂的良好治疗作用。合成了八种化合物 1a、2a-2g，并通过 FTIR 和 NMR（1H 和 13C）对其进行了表征。对多药耐药临床分离株的抗菌潜力进行了评估，并确定了最低抑菌浓度 (MIC) 值。还进行了抗真菌活性。通过对接研究评估了化合物与靶酶的蛋白质-配体相互作用。细菌临床分离物 (MDR) 的耐药性分析表明，使用的一些标准药物对这些 MDR 没有活性，而我们合成的化合物显示出良好的 MIC 值。在所有合成的化合物中，2a 和 2b 在 MIC 分别为 250 µg/mL 和 375 µg/mL 时对革兰氏阳性表皮葡萄球菌和革兰氏阴性铜绿假单胞菌显示出显着的抗菌潜力。同样，化合物 2d 和 2g 在 MIC 值分别为 250 和 375 µg/mL 时表现出对革兰氏阳性金黄色葡萄球菌和革兰氏阴性大肠杆菌的抑制潜力。化合物 2b 对光滑念珠菌 (ATCC 62934) 显示出最大的抗真菌潜力，其抑制区为 21.0 mm，而参考药物制霉菌素显示出较小的抗真菌潜力，抑制区为 19.1 mm。白色念珠菌 (ATCC 60387) 对化合物 2a 表现出最大的敏感性，抑制区为 20.0 mm。与对照药物制霉菌素相比，其抗真菌活性更强，抑制区为 19.3 mm。设计的化合物与目标酶 UDP-N-乙酰胞壁酸/L-丙氨酸连接酶对接。化合物 2b 显示出最高的结合亲和力 (- 7.6 kcal/mol)。合成的化合物显示出中等至显着的抗菌和抗真菌潜力。从结合亲和力可以清楚地看出，在苯环上具有羟基取代的化合物与其他类似物相比具有更强的结合亲和力。这些设计的化合物可以被认为是针对目标 UDP-N-乙酰胞壁酸/L-丙氨酸连接酶的拮抗剂。