Herein, we report the experimental evaluation of the antimicrobial activity of seventeen new (Z)-methyl 3-(4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylate derivatives. All tested compounds exhibited antibacterial activity against eight Gram-positive and Gram-negative bacteria. Their activity exceeded those of ampicillin as well as streptomycin by 10–50 fold. The most sensitive bacterium was En. Cloacae, while E. coli was the most resistant one, followed by M. flavus. The most active compound appeared to be compound 8 with MIC at 0.004–0.03 mg/mL and MBC at 0.008–0.06 mg/mL. The antifungal activity of tested compounds was good to excellent with MIC in the range of 0.004–0.06 mg/mL, with compound 15 being the most potent. T. viride was the most sensitive fungal, while A. fumigatus was the most resistant one. Docking studies revealed that the inhibition of E. coli MurB is probably responsible for their antibacterial activity, while 14a–lanosterol demethylase of CYP51Ca is involved in the mechanism of antifungal activity. Furthermore, drug-likeness and ADMET profile prediction were performed. Finally, the cytotoxicity studies were performed for the most active compounds using MTT assay against normal MRC5 cells.

中文翻译：

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(Z)-Methyl 3-(4-Oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylates 作为抗菌剂的 N-衍生物 - 计算机模拟和体外评估。

在此，我们报告了 17 种新的 (Z)-甲基 3-(4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-1H-indole-2-carboxylate 衍生物的抗菌活性的实验评估。所有测试的化合物都表现出对八种革兰氏阳性和革兰氏阴性细菌的抗菌活性。它们的活性超过氨苄青霉素和链霉素 10-50 倍。最敏感的细菌是 En。泄殖腔，而大肠杆菌是最有抵抗力的，其次是 M. flavus。最具活性的化合物似乎是化合物 8，其 MIC 为 0.004-0.03 mg/mL，MBC 为 0.008-0.06 mg/mL。受试化合物的抗真菌活性良好至极佳，MIC 在 0.004-0.06 mg/mL 范围内，其中化合物 15 最有效。T. viride 是最敏感的真菌，而 A. fumigatus 是最抗性的真菌。对接研究表明，大肠杆菌 MurB 的抑制可能是其抗菌活性的原因，而 CYP51Ca 的 14a-羊毛甾醇脱甲基酶参与了抗真菌活性的机制。此外，还进行了药物相似性和 ADMET 概况预测。最后，使用针对正常 MRC5 细胞的 MTT 测定对最具活性的化合物进行了细胞毒性研究。