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在MCF-7细胞系上设计Zn(II) 异氨基二甲酸盐复合物的抗癌潜力:合成,表征,分子对接,分子动力学,ADMET和体外研究

Rizal Irfandi^1,2, Indah Raya³, Ahyar Ahmad⁴

¹Doctoral Program, Department of Chemistry, Faculty of Mathematics, and Natural Science, Hasanuddin University, Makassar, 90245, Indonesia.

Molecular diversity

|October 26, 2023

概括

一种新型的复合物与异黄素二甲基酸盐连接体显示出作为抗癌药物的潜力. 这种 (Zn(II)) 复合物对乳腺癌细胞具有中度的细胞毒性,并可能抑制HIF1,这表明它是一个有希望的,不那么有毒的癌症治疗选择.

科学领域:

药用化学医学化学
在癌症治疗中的纳米技术.
计算化学计算化学

背景情况:

西斯是一种有效的抗癌药物,但具有显著的毒性副作用.
开发具有降低毒性的新型抗癌药物是一个关键的研究领域.
金属复合物为癌症治疗提供了替代治疗策略.

研究的目的:

为了合成和表征一种新的(II) 异黄素二甲基酸盐 (Zn(II) IleDTC) 复合物.
评估Zn(II) IleDTC复合物的抗癌潜力,包括其细胞毒性和作用机制.
为了研究该复合物的潜力作为低氧诱导因子1 (HIF1) 抑制剂.

主要方法:

用UV-Vis,FT-IR,点,导电性和HOMO-LUMO分析合成和描述Zn(II) IleDTC复合物.
计算分析包括NMR频谱模拟和对HIF1.1进行分子对接研究.
分子动力学模拟以评估蛋白质-配体相互作用和体外细胞毒性测定对MCF-7细胞.

主要成果:

成功合成和表征了Zn(II) IleDTC复合物.
分子对接揭示了与HIF1的有利相互作用,表明了抑制潜力 (对接得分 -6.6).
通过ADMET研究,该复合物对MCF-7乳腺癌细胞 (IC50 = 362.70μg/mL) 显示出中度的细胞毒性,诱导细胞亡,并通过ADMET研究显示出具有低毒性的类似药物特性.

结论:

合成的Zn(II) IleDTC复合物显示出作为一种抗癌药物具有潜在的HIF1抑制活性.
该复合物表现出中度细胞毒性,并诱导乳腺癌细胞的亡,具有有利的药理动力学特性.
需要进一步的研究来探索其治疗疗效和癌症治疗的安全性.

关键词:

接收人接收人癌症癌症癌症癌症二甲基酸盐是一种二甲基酸盐.在体外 (in-vitro) 进行.这种蛋白质是Isoleucine.() (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (II) (III) (II) (III) (III) (II) (II) (III) (II) (III) (III) (II) (III) (III) (II) (二) (二) (三) (二)

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