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1,2,4-triazole-3-thione-linked adamantyl衍生物中的弱非共价相互作用:对它们作为抗增殖剂的潜力进行实验和计算洞察

Lamya H Al-Wahaibi¹, Annesha Chakraborty², Hanan M Hassan³

¹Department of Chemistry, College of Sciences, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Frontiers in chemistry

|December 17, 2025

概括

新的阿达曼-三衍生物显示出抗增殖活性. 它们的晶体结构显示了稳定性非对应性相互作用,表明它们可能是尿激酶等离子素激活剂 (uPA) 导向的抗癌剂.

科学领域:

药用化学医学化学
晶体学晶体学是指结晶学.
计算化学计算化学

背景情况:

1,2,4-triazole-3-thione衍生物因其多样化的生物活性而得到认可.
亚丹丹部分可以增强候选药物的脂性和药物动力学特性.

研究的目的:

为了合成和描述新型的与亚达曼结合的1,2,4-三-3-衍生物.
研究非共价相互作用在其晶体结构中的作用.
评估它们对抗癌症点的抗增殖潜力,特别是尿素酶等离子体激活剂 (uPA).

主要方法:

单晶X射线衍射用于结构分析.
希尔什菲尔德表面分析,GKS-EDA和QTAIM用于研究分子间相互作用.
针对尿素酶等离子体激活剂 (uPA) 的分子对接研究.

主要成果:

成功合成了五种与阿达曼结合的1,2,4-triazole-3-thione衍生物.
晶体结构显示出来自弱非共价相互作用 (C-H···N/O/Cl/S, π···π, S···S, S···N素键, Csp3-H····H-Csp3) 的显著贡献.
分子对接表明化合物与uPA的关键催化残留物有效结合.

结论:

弱非共价力在这些阿达曼三衍生物的晶体工程中起着至关重要的作用.
这些化合物表现出有前途的抗增殖活性,可能通过uPA抑制进行介导.
这些发现支持这些衍生品作为新型抗癌剂的发展.

关键词:

一,二,四-三醇的使用.亚当曼蒂尔 (Adamantyl) 是一种类型的植物.石墨素键是一种石墨素键.能量分解分析分析.较弱的非共价相互作用.

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