N‐methyl‐4‐nitroaniline (MNA), an insensitive munition is selectively and sensitively recognized by a new resorcinarene bearing quinoline moiety, i.e, Tetra‐Methoxy Resorcinarene Tetra‐Quinoline Acetamide (TMRTQA). A simple and efficient spectrofluorimetric technique demonstrates the quenching of the fluorescence intensity of TMRTQA upon addition of MNA within concentration limits of 2 nM to 1 μM. Binding constant and quantum yield have been determined in this study. Molecular docking studies have been performed to predict the best binding affinity and the possible interactions for the formation of complex between TMRTQA and MNA supporting the 1:1 stoichiometry. Density functional theory calculation also support the excitation wavelength and geometry optimization. MNA being a hazardous environmental pollutant has been successfully detected from the water sample by standard addition method.

中文翻译：

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喹啉连接的间苯二甲酰胺荧光传感器的结构和计算机模拟研究，用于识别不敏感的弹药化合物

N-甲基-4-硝基苯胺（MNA）是一种不敏感的弹药，可被带有新间苯二甲烯的喹啉部分（即四甲氧基间苯二甲烯四喹啉乙酰胺（TMRTQA））选择性和敏感地识别。一种简单而有效的分光荧光技术证明了在2 nM至1μM的浓度范围内添加MNA后，TMRTQA荧光强度的猝灭。在这项研究中已经确定了结合常数和量子产率。已经进行了分子对接研究，以预测最佳的结合亲和力以及支持1：1化学计量的TMRTQA和MNA之间形成复合物的可能相互作用。密度泛函理论计算还支持激发波长和几何形状的优化。