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首页> 美国卫生研究院文献>International Journal of Molecular Sciences >Non-Typical Fluorescence Effects and Biological Activity in Selected 134-thiadiazole Derivatives: Spectroscopic and Theoretical Studies on Substituent Molecular Aggregation and pH Effects
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Non-Typical Fluorescence Effects and Biological Activity in Selected 134-thiadiazole Derivatives: Spectroscopic and Theoretical Studies on Substituent Molecular Aggregation and pH Effects

机译：134-噻二唑衍生物的非典型荧光效应和生物活性：取代基分子聚集和pH效应的光谱和理论研究

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The below article presents the results of spectroscopic research, theoretical (time-dependent density functional theory (TD-DFT)), microbiological, and antioxidative calculations for three compounds from the group of 1,3,4-thiadiazoles: 2-amino-5-phenyl-1,3,4-thiadiazole (TB), 2-amino-5-(2-hydroxyphenyl)-1,3,4-thiadiazole (TS), 2-amino-5-(2-hydroxy-5-sulfobenzoyl)-1,3,4-thiadiazole (TSF). In the fluorescence emission spectra (TS) of solutions with varying concentrations of hydrogen ions, a particularly interesting effect of dual fluorescence was observed. The aforementioned effect was observed even more clearly in the environment of butan-1-ol, relative to the compound’s concentration. Depending on the modification of the resorcylic substituent (TS and TSF), we observed the emergence of two separate, partially overlapping, fluorescence emission spectra or a single emission spectrum. Interpretation of the obtained spectra using stationary and time-resolved spectroscopy allowed the correlation of the effect’s emergence with the phenomenon of molecular aggregation (of a particular type) as well as, above all, the structure of the substituent system. The overlap of said effects most likely induces the processes related to the phenomenon of charge transfer (in TS) and is responsible for the observed fluorescence effects. Also, the position of the –OH group (in the resorcylic ring) is significant and can facilitate the charge transfer (CT). The determinations of the changes in the dipole moment and TD-DFT calculations further corroborate the above assumption. The following paper presents the analysis (the first for this particular group of analogues) of the fluorescence effects relative to the changes in the structure of the resorcylic group combined with pH effects. The results of biological studies also indicate the highest pharmacological potential of the analogue in the case where the effects of dual fluorescence emission are observed, which predisposes this particular group of fluorophores as effective fluorescence probes or potential pharmaceuticals with antimycotic properties.
机译：下面的文章介绍了1,3,4-噻二唑类化合物中三种化合物的光谱学研究结果，理论分析（随时间变化的密度泛函理论（TD-DFT）），微生物学和抗氧化计算结果：2-氨基-5 -苯基-1,3,4-噻二唑（TB），2-氨基-5-（2-羟基苯基）-1,3,4-噻二唑（TS），2-氨基-5-（2-羟基-5-磺基苯甲酰基）-1,3,4-噻二唑（TSF）。在具有不同浓度氢离子的溶液的荧光发射光谱（TS）中，观察到了双重荧光特别有趣的效果。相对于该化合物的浓度，在丁烷-1-醇的环境中甚至更清楚地观察到上述效果。根据间苯二酚取代基（TS和TSF）的修饰，我们观察到出现了两个单独的，部分重叠的荧光发射光谱或单个发射光谱。使用固定和时间分辨光谱对获得的光谱进行解释，可以将这种效应的出现与分子聚集现象（一种特定类型）以及尤其是取代基系统的结构相关联。所述效应的重叠最有可能诱发与电荷转移现象有关的过程（在TS中），并负责观察到的荧光效应。同样，–OH基团（在对苯二环中）的位置很重要，可以促进电荷转移（CT）。偶极矩变化的确定和TD-DFT计算进一步证实了上述假设。以下论文介绍了荧光效应相对于间苯二酚基团的结构变化与pH效应的关系的分析（针对这一特定的类似物组）。生物学研究的结果还表明，在观察到双重荧光发射的情况下，该类似物具有最高的药理学潜力，这使该特定的荧光团组容易成为有效的荧光探针或具有抗真菌特性的潜在药物。

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