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通过合成,抗癌活性,对接和MD模拟,发现了一种新的Bcl-2抑制剂

Said Byadi¹, Bimoussa Abdoullah², Mourad Fawzi²

¹Team of Photochemistry, Synthesis, Hemisynthesis, Spectroscopy and Chemoinformatics, Laboratory of Organic Synthesis, Extraction and Valorization, Faculty of Sciences Ain Chock, Hassan II University, Casablanca, Morocco.

Journal of biomolecular structure & dynamics

|May 31, 2023

概括

研究人员对Bcl-2蛋白进行选,合成和测试有前途的候选物. 化合物4d在体外对多个人类癌细胞系表现出显著的抗癌活性.

科学领域:

药用化学医学化学
计算化学计算化学
药理学药理学是指药理学的学科.

背景情况:

Bcl-2蛋白是癌症治疗中的一个关键目标.
开发具有提高疗效的新型抗癌药物至关重要.
在片查和分子动力学是药物发现的宝贵工具.

研究的目的:

确定针对Bcl-2的具有潜在抗癌活性的新型化合物.
合成和评估设计分子的体外细胞毒性作用.
探索从 (R) - 卡合成的衍生物的抗癌潜力.

主要方法:

对300种化合物进行虚拟选和分子对接,对抗BCL-2蛋白.
分子动力学模拟以评估复杂的稳定性.
化合物的合成和表征,随后对人类癌细胞系进行体外细胞毒性测定 (MTT方法) (HT-1080,MCF-7,MDA-MB-231,A-549).

主要成果:

该研究确定了具有高in silico复合亲和度的顶级化合物.
化合物4d在经过测试的细胞系中表现出强大的体外抗癌活性.
化合物4d的IC50值在15.59 ± 3.21 μM至19.27 ± 2.73 μM之间.

结论:

化合物4d是一种合成的异zoline衍生物,显示出作为抗癌剂的显著前景.
这些发现支持使用计算方法来识别潜在的候选药物.
对4d化合物进行进一步的研究是有必要的,以便其作为治疗剂的发展.

关键词:

癌症癌症癌症癌症这是一种BCL-2蛋白质.细胞毒性活动的细胞毒性.亚索克萨佐林 - - 提亚索利丁尼龙分子对接和动态对接.虚拟选是虚拟的选.

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