Glucose-6-phosphate dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD) are pentose phosphate pathway enzymes. Compounds with a heterocyclic pyrrole ring system containing this atom can be derivatized with various functional groups into highly effective bioactive agents. In this study, pyrrole derivatives on these enzyme's activity were investigated. The IC₅₀ values of different concentrations of pyrrole derivatives for G6PD were found in the range of 0.022–0.221 mM K_i values 0.021 ± 0.003–0.177 ± 0.021 and for 6PGD IC₅₀ values 0.020–0.147, mM K_i values 0.013 ± 0.002–0.113 ± 0.030 mM. The 2-acetyl-1-methylpyrrole (1g) showed the best inhibition value for G6PD and 6PGD enzymes. In addition, in silico molecular docking experiments were performed to elucidate how these pyrrole derivatives (1a–g) interact with the binding sites of the target enzymes. The study's findings on pyrrole derivatives could be used to create innovative therapeutics that could be a treatment for many diseases, especially cancer manifestations.

中文翻译：

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一些吡咯作为磷酸戊糖途径酶的抑制剂：体外和分子对接研究

6-磷酸葡萄糖脱氢酶 (G6PD) 和 6-磷酸葡萄糖酸脱氢酶 (6PGD) 是戊糖磷酸途径酶。含有该原子的杂环吡咯环体系的化合物可以用各种官能团衍生化成高效的生物活性剂。在这项研究中，研究了吡咯衍生物对这些酶活性的影响。不同浓度吡咯衍生物对 G6PD 的IC _{50值在 0.022–0.221 mM} K _i值 0.021 ± 0.003–0.177 ± 0.021范围内，对于 6PGD，IC ₅₀值在 0.020–0.147 范围内，mM K _i值 0.013 ± 0.002– 0.113 ± 0.030 毫米。 2-乙酰基-1-甲基吡咯（1g）对G6PD和6PGD酶显示出最佳的抑制值。此外，还进行了计算机分子对接实验，以阐明这些吡咯衍生物 ( 1a – g ) 如何与目标酶的结合位点相互作用。该研究关于吡咯衍生物的研究结果可用于创造创新疗法，可治疗许多疾病，尤其是癌症表现。