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评价极性替代希夫基和1,2,3-三醇混合物作为抗癌剂

Yonas Belay¹, Alfred Muller¹, Sage Singh¹

¹Department of Chemical Sciences, University of Johannesburg, Auckland Park, South Africa.

Chemistry & biodiversity

|March 15, 2025

概括

新型希夫基和1,2,3-三醇混合物对前列腺 (PC3) 和乳腺 (MCF7) 癌细胞表现出显著的抗增殖活性. 这些化合物表现出有前途的类似药物的特性和对关键酶的高结合亲和力,这表明它们有可能成为新的抗癌剂.

科学领域:

药用化学医学化学
有机合成有机合成
癌症生物学癌症生物学

背景情况:

希夫基和1,2,3-triazoles是药物发现中的重要异环基架.
开发具有更好的疗效和安全性特征的新型抗癌药物是一个关键需求.

研究的目的:

合成和表征新型的极性替代希夫基和1,2,3-triazole杂交物.
评估这些混合物对人类前列腺癌 (PC3) 和乳腺癌 (MCF7) 细胞系的抗增殖和酶活性.
为了研究合成化合物的结合亲和力对人类的3-α化类固醇脱酶3型和受体.

主要方法:

用于合成的希夫基凝结反应.
光谱 (NMR,FTIR),元素分析和单晶X射线衍射用于结构确认.
针对抗增殖活性的AlamarBlue测定,酶活性测定,分子对接,DFT和ADMET分析.

主要成果:

成功合成并阐明新型希夫基和1,2,3-triazole杂交物的结构.
所有化合物都对PC3和MCF7细胞系表现出度依赖的抗增殖活性,其性能优于标准药物坎普托塞辛.
化合物1,2,4和5在前列腺癌细胞中显示出显著的酶活性.
观察到高结合亲和力的人类3α-基类固醇脱酶3型和受体.
DFT和分子对接研究支持了结构-活性关系 (SAR).
对ADMET的分析表明药物相似性具有理想的物理化学特性.

结论:

合成的希夫基和1,2,3-triazole杂交物具有显著的抗增殖和卡斯帕斯活性,对已测试的癌症细胞系.
这些化合物表现出有利的结合亲和性和类似药物的特性,突出了它们作为抗癌药物开发的化合物的潜力.
对其治疗潜力的进一步研究是有必要的.

关键词:

接收人接收人在 DFT 计算过程中使用 DFT 计算方法.癌症癌症癌症癌症癌症混合化合物混合化合物混合化合物分子对接的分子对接.

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