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合成,分子建模和利用新型pyrazine-thiadiazole杂交物的抗菌活性

Hana M Abumelha¹, Nuha M Halawani², Abdulrahman S Alharbi³

¹Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia.

|July 30, 2025

概括

新的皮拉替代的蒂亚醇混合物显示出强大的抗微生物和二叶酸还原酶 (DHFR) 抑制活性. 混合体11a表现出有希望的类似药物的特性,包括生物可用性和血脑屏障透性,供进一步开发.

科学领域:

药用化学医学化学
计算化学计算化学
药理学药理学是指药理学的学科.

背景情况:

提亚醇衍生物因其多样化的生物活性而得到认可.
皮拉津替代的蒂亚迪亚醇代表了一类具有潜在治疗应用的化合物.
了解结构-活性关系对于药物发现至关重要.

研究的目的:

为了合成和表征新型的皮拉替代的亚二醇混合化合物.
评估这些混合物的抗微生物和二叶酸减少酶 (DHFR) 抑制潜力.
评估它们的药理动力学特性和潜在治疗用途的药物相似性.

主要方法:

目标化合物的合成和光谱表征 (例如,NMR,质谱学).
密度函数理论 (DFT) 建模用于电子结构和反应性分析.
在体外对细菌和真菌菌株进行抗微生物测试.
在体外酶抑制对二叶酸减少酶 (DHFR) 的测定.
对1DLS受体进行分子对接研究.
预测ADMET (吸收,分布,新陈代谢,分泌,毒性) 的属性.

主要成果:

成功合成了用pyrazine替代的蒂亚醇混合物 (5a-c, 9a-c, 11a-c).
DFT建模表明混合体之间具有可比的HOMO-LUMO能量,有助于反应性预测.
化合物5b,5c和9c表现出显著的抗菌活性,5b显示出广泛的疗效.
混合9c显示强大的DHFR抑制 (IC50 = 0.05 ± 0.63μM),表现优于甲醇.
分子对接揭示了化合物5c和9b与1DLS受体的强烈结合亲缘关系.
混合体11a显示出有利的ADMET配置文件,包括高生物可用性和血脑屏障透性.

结论:

合成的皮拉替代的蒂亚醇杂交物具有显著的抗微生物和DHFR抑制活性.
混合9c是一种强大的DHFR抑制剂,具有强烈的抗真菌活性.
混合体11a被认为是一个有前途的药物候选者,因为它具有有利的药理动力学和药物相似性.
这些发现为开发针对微生物感染和相关疾病的新型治疗剂提供了基础.

关键词:

接收人接收人抗微生物药物抗微生物药物在 DHFR 中使用 DHFR.化酸化 (Hydrazonoyl Bromide) 是一种化的化合物.建模建模模型是什么皮拉 - 提亚迪亚佐尔 (Pyrazine-thiadiazole) 是一种酸盐.

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