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设计,合成和抗癌评价西米达和西衍生物,以向Hsp70和FoxM1为目标

Zahra Alimardan¹, Khosrow Kashfi², Maryam Abbasi³

¹School of Medicine, Arak University of Medical Sciences, Arak, Iran; School of Health, Arak University of Medical Sciences, Arak, Iran; Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.

Bioorganic & medicinal chemistry letters

|September 12, 2025

概括

新型索衍生物通过向热冲击蛋白70 (Hsp70) 和叉头盒M1 (FoxM1) 显示强烈的抗癌活性. 化合物7d表现出显著的抗增殖作用,表明它有可能作为双重Hsp70/FoxM1抑制剂.

科学领域:

药用化学医学化学
分子生物学分子生物学
生物化学生化学

背景情况:

热冲击蛋白70 (Hsp70) 和叉头盒M1 (FoxM1) 是癌症治疗中验证的标.
像VER-155008 (Hsp70) 和FDI-6 (FoxM1) 这样的现有抑制剂为新药设计提供了支架.

研究的目的:

设计,合成和评估新型的西米达和西衍生物作为Hsp70和FoxM1.1的潜在双重抑制剂.
评估合成化合物对癌症细胞系的体外细胞毒性和结合亲和力.

主要方法:

进行了分子对接研究,以预测与Hsp70和FoxM1.1的结合亲缘关系.
通过FT-IR,1H NMR和13C NMR光谱学确认了合成的化合物.
用MTT测定对MCF-7,HeLa和HUVEC细胞系进行细胞毒性评估;用于评估结合稳定性的分子动力学模拟.

主要成果:

分子对接在Hsp70的ATPase域和FoxM1.1.的DNA结合区域内发现了有前途的相互作用.
与本齐米达类似物相比,本齐米达衍生物显示出更高的细胞毒性活性.
化合物7d显示出显著的抗增殖作用,IC50值为10.83μM (MCF-7) 和12.68μM (HeLa).
分子动力学模拟支持了FoxM1活性部位内化合物7d的结合稳定性.

结论:

化合物7d是一种西醇衍生物,是癌细胞增殖的强有力的抑制剂.
计算研究表明,7d化合物可能充当Hsp70和FoxM1.1的双调节器.
需要进一步的体外和体内研究来证实双重目标抑制和治疗潜力.

关键词:

西米达 (Benzimidazole) 是一种一种佐提亚 (Benzothiazole) 是一种一种癌症治疗治疗癌症治疗细胞毒性细胞毒性在FoxM1中,FoxM1是在Hsp70中,Hsp70是Hsp70.分子对接是分子对接.

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