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设计,合成,分子建模和生物评估基于基的新型4-Nitroacetophenone衍生物作为向EGFR-TKD的强效抗癌剂

Showkat Ahmad Mir¹, Narayan Murmu², Rajesh Kumar Meher¹

¹School of Life Sciences, Sambalpur University, Sambalpur, India.

Journal of biomolecular structure & dynamics

|January 28, 2024

概括

新的石墨烯衍生物通过向EGFR-TKD,显示出强大的抗癌活性. 这些化合物对癌细胞的有效性明显高于健康细胞,这表明具有有前途的治疗潜力.

科学领域:

药用化学医学化学
分子生物学分子生物学
计算化学计算化学

背景情况:

石是一种具有多种生物活性,包括抗癌性质的自然产品.
向表皮生长因子受体 (EGFR) 是癌症治疗中经过验证的策略.
开发新的,选择性的和强大的抗癌药物仍然是一个关键的需求.

研究的目的:

设计和合成基于石墨烯的新型4-Nitroacetophenone衍生物.
评估这些衍生物的体外抗癌活性与各种人类癌症细胞系对比.
调查作用机制,包括EGFR向和in silico结合相互作用.

主要方法:

石墨烯衍生物的单阶段冷凝合成.
使用NMR (1H, 13C),质谱法 (MS) 和FTIR进行了表征.
在实验室中对H1299,MCF-7,HepG2,K562和HEK-293T细胞系进行细胞毒性测定.
EGFR表达分析和in silico分子对接和动力学模拟.

主要成果:

几种合成衍生物对经过测试的癌症细胞系具有微分子范围内的IC50值的显著细胞毒性作用.
有效的化合物显示出高选择性,IC50值>100μM对健康的HEK-293T细胞.
通过MM-PBSA计算,NCH-10衍生物在H1299细胞中显示出显著的EGFR敲击和有利的结合稳定性和EGFR激酶域的自由能量.

结论:

基于基的4-尼托阿塞托芬衍生物被认为是强大的抗癌剂.
这些化合物有效地向EGFR-TKD,显示出对多种癌细胞系的显著疗效.
合成的衍生物代表了开发具有提高选择性的新型EGFR向癌症治疗的有希望的线索.

关键词:

在MM-PBSASA中使用.综合合成综合合成细胞毒性细胞毒性流动细胞计量是流动细胞计量的方法.分子对接模拟分子对接模拟分子动力学模拟,分子动力学模拟

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