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蛋白质-蛋白质相互作用的结构导向选用于识别Myc-Max异构体复合调节器

Shovonlal Bhowmick¹, Kunal Roy², Achintya Saha¹

¹Department of Chemical Technology, University of Calcutta, Kolkata, India.

Journal of biomolecular structure & dynamics

|December 18, 2023

概括

失调的c-Myc (肌细胞瘤瘤基因) 驱动了侵袭性癌症. 这项研究确定了四种针对Myc-Max蛋白质-蛋白质相互作用 (PPI) 综合体的新型抑制剂,提供了潜在的治疗途径.

科学领域:

计算化学和分子建模.
癌症生物学和分子瘤学
药物发现和药物化学

背景情况:

瘤转录因子c-Myc (myelocytomatosis oncogene) 在侵袭性人类癌症中经常受到放松.
c-Myc的功能依赖于与Max的二元化,形成细胞生长和增殖所必需的复合体.
针对Myc-Max的蛋白质与蛋白质相互作用 (PPI) 是癌症治疗的一个有希望的策略.

研究的目的:

为了识别Myc-Max异构二极体PPI复合物的特定调节器.
评估已识别的化合物的结合稳定性和潜在的治疗疗效.

主要方法:

多步分子对接和虚拟选以识别潜在的抑制剂.
分子动力学 (MD) 模拟来分析长距离相互作用稳定性.
对于具有约束力的自由能量估计和ADME分析的MM-GBSA计算.

主要成果:

四种化合物在Myc-Max PPI接口上与热点残留物发生了显著的分子间接触.
分子动力学模拟证实了对已识别的命中化合物相互作用的稳定性.
有约束力的自由能量计算支持选化合物的抑制潜力.

结论:

该研究成功地使用计算方法确定了Myc-Max PPI复合物的四个潜在调节器.
这些已识别的化合物需要进一步的结构优化和生物物理验证,以便用于治疗开发.
针对Myc-Max相互作用提供了针对由c-Myc放松调节驱动的癌症的可行策略.

关键词:

在MM-GBSA中使用.这是一种Myc-Max蛋白质.癌症癌症癌症癌症癌症分子对接的分子对接.分子动力学分子动力学蛋白质与蛋白质的相互作用虚拟选是虚拟的选.

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