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作为潜在的亡剂的素替代光环:合成,抗癌评估,分子对接,ADMET和DFT研究

Syed Ayaz Nabi¹, Farhat Ramzan¹, Mehak Saba Lone¹

¹Department of Chemistry, School of Chemical and Life Sciences, New Delhi, India.

Journal of biomolecular structure & dynamics

|July 30, 2023

概括

新的素替代性奥龙衍生物显示出强大的抗癌活性,特别是针对MCF-7细胞系. 化合物2e表现出显著的生长抑制和诱导细胞循环停止,支持其治疗潜力.

科学领域:

药用化学医学化学
药理学药理学是指药理学的学科.
计算化学计算化学

背景情况:

欧龙衍生物因其潜在的生物活性而受到探索.
癌症仍然是一个重大的全球健康挑战,需要新的治疗药物.
针对特定的癌症细胞系,如MCF-7,对于开发有效的治疗方法至关重要.

研究的目的:

为了合成和评估素替代的aurone衍生物对抗增殖活性.
针对NCI 60癌细胞系面板识别有力的抗癌化合物.
研究作用机制,包括细胞循环效应和in silico特性.

主要方法:

用素替代的奥龙衍生物 (2a-k) 的合成.
在体外抗增殖测定与NCI 60癌细胞系面板相比.
细胞亡试验用于分析细胞周期进展 (G0/G1,G2/M,S阶段).
在研究包括分子对接,ADME,毒性预测,MESP和DFT.

主要成果:

大多数合成的奥龙衍生物对MCF-7细胞系表现出有前途的活性.
化合物2e对MCF-7细胞表现出显著的抗癌活性 (84.98%的抑制在10μM,IC50 = 8.157 ± 0.713μM).
化合物2e诱导S阶段的细胞循环停止,并扰乱了MCF-7细胞中的G0/G1和G2/M阶段.
在形研究中,所有衍生品的对接得分都很好,MESP和DFT的结果支持实验结果.

结论:

素替代的奥龙衍生物具有显著的抗增殖潜力,特别是在对抗MCF-7细胞系.
化合物2e是进一步抗癌药物开发的有希望的候选物,因为它具有有效性和破坏细胞循环的特性.
计算研究补充实验数据,有助于理解结构-活动关系,并指导未来的研究.

关键词:

欧罗尼欧罗尼 (Aurone) 是一个这是一种抗癌药物.这是一种抗增殖药物.灭症 (apoptosis) 是一种死亡的过程.结合性亲和力是一种结合性亲和力.

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