Three isatin derivatives, namely, 1-allyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, C₁₇H₁₇NO₃, 1-ethyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, C₁₆H₁₇NO₃, and 5-bromo-3-hydroxy-1-methyl-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, C₁₅H₁₄BrNO₃, were synthesized, crystallized by the slow-evaporation technique, characterized by ¹H and ¹³C NMR spectroscopy, and analysed by the single-crystal X-ray diffraction (XRD) method. Quantum chemical parameters, such as the energy of the highest occupied molecular orbital, energy of the lowest unoccupied molecular orbital, energy gap, electronic energy, ionization potential, chemical potential, global hardness, global softness and electrophilicity index, were calculated. The druglikeness and bioactivity scores of the compounds were calculated. The activities of these isatin derivatives against bacterial strains, such as Eschericia coli, Proteus vulgaris, Shigella flexneri, Staphylococcus aureus and Micrococcus luteus, and the fungal strain Aspergillus niger, were determined using the well-diffusion assay method. Molecular docking studies were carried out to predict the binding mode of the isatin compounds with the penicillin binding protein enzyme and to identify the interactions between the enzyme and the ligands under study.

中文翻译：

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三种靛红衍生物的合成、光谱研究、晶体结构分析、量子化学研究、生物活性和分子对接

三种靛红衍生物，即 1-allyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one, C ₁₇ H ₁₇ NO ₃ , 1-ethyl-3-hydroxy- 3-(6-oxocyclohex-1-en-1-yl)indolin-2-one、C ₁₆ H ₁₇ NO ₃和 5-bromo-3-hydroxy-1-methyl-3-(6-oxocyclohex-1-) en-1-yl)indolin-2-one, C ₁₅ H ₁₄ BrNO ₃ , 合成, 慢蒸发技术结晶, ¹ H 和¹³C NMR光谱，并通过单晶X射线衍射（XRD）方法进行分析。计算了最高占据分子轨道能量、最低未占据分子轨道能量、能隙、电子能、电离势、化学势、整体硬度、整体柔软度和亲电指数等量子化学参数。计算化合物的药物相似性和生物活性评分。这些靛红衍生物对细菌菌株的活性，例如大肠杆菌、变形杆菌、弗氏志贺菌、金黄色葡萄球菌和藤黄微球菌，以及真菌菌株黑曲霉, 是使用井扩散测定法确定的。进行分子对接研究以预测靛红化合物与青霉素结合蛋白酶的结合模式，并确定酶与所研究的配体之间的相互作用。