三种Isatin衍生物,即,1-烯丙基-3-羟基-3-(6-氧代环己-1-烯-1-基)吲哚啉-2-酮,C17H17NO3,1-乙基-3-羟基-3-(6-氧代环己-1-烯-1-基)吲哚啉-2-酮,C16H17NO3和5-溴-3-羟基-1-甲基-3-(6-氧代环己-1-烯-1-基)吲哚啉-2-酮,合成了C15H14BrNO3,通过缓慢蒸发技术结晶,通过1H和13CNMR光谱表征,并通过单晶X射线衍射(XRD)方法进行分析。量子化学参数,比如最高占据分子轨道的能量,最低未占据分子轨道的能量,能隙,电子能源,电离电势,化学势,全球硬度,整体柔软度和亲电性指数,被计算。计算化合物的药物相似度和生物活性评分。这些Isatin衍生物对细菌菌株的活性,比如大肠杆菌,普通变形杆菌,福氏志贺氏菌,金黄色葡萄球菌和藤黄微球菌,和真菌菌株黑曲霉,使用孔扩散测定法进行测定。进行了分子对接研究,以预测靛蓝化合物与青霉素结合蛋白酶的结合模式,并鉴定酶与所研究配体之间的相互作用。
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.