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合成,对接和机器学习研究一些具有抗癌活性的新奇诺林硫胺 - 三醇杂交物

Krzysztof Marciniec¹, Justyna Nowakowska¹, Elwira Chrobak¹

¹Department of Organic Chemistry, Medical University of Silesia, Jagiellońska 4, 41-200 Sosnowiec, Poland.

Molecules (Basel, Switzerland)

|July 13, 2024

概括

研究人员设计和合成了新型的抗增殖混合物,将8-诺林硫胺和1,4-非替代的三醇结合在一起. 衍生品9b显示出显著的癌细胞细胞毒性,对正常细胞的影响最小,这表明潜在的新癌症治疗方法.

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:

抗增殖剂在癌症治疗中至关重要.
混合分子提供了多种不同的治疗策略.
针对特定的激酶是癌症药物设计的一个关键方法.

研究的目的:

设计和合成新型8-氨酸硫胺和1,4-非替代化杂交物.
评估这些化合物的抗增殖活性和药理动力学特性.
为了确定潜在的激酶抑制剂用于癌症治疗.

主要方法:

分子建模,包括机器学习,分子对接和分子动力学.
铜催化亚酸环添加 (CuAAC) 用于合成.
在癌症和正常细胞系的体外细胞毒性测定.

主要成果:

合成了22种混合化合物.
化合物8-N-Methyl-N-{[1-(7-chloroquinolin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}quinolinesulfonamide在中显示出作为Rho相关蛋白激酶抑制剂的前景.
衍生物9b在对抗四个癌症细胞系的选择性细胞毒性时,在保护正常细胞的同时,表现出了选择性细胞毒性.

结论:

合成的混合物具有显著的抗增殖潜力.
衍生物9b是癌症治疗进一步发展的有希望的候选者.
添加额外的奇诺利尼尔碎片可能会增强对癌细胞的细胞毒性.

关键词:

接收人接收人它具有抗癌活性,具有抗癌活性.机器学习是机器学习.分子对接的分子对接.奇诺林硫胺化物诺林硫胺化物有三醇的三醇.

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