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探索Wnt通路调节器的微生物代谢组:一个针对Tankyrase在结直肠癌中的多规模计算管道

Divya Sharma¹, Adeeba Samreen¹, Akshada Nair¹

¹School of Bioscience and Technology, Vellore Institute of Technology, Vellore, Tamil Nadu India.

In silico pharmacology

|February 23, 2026

概括

这项研究确定了两个天然的微生物化合物,马拉塞齐昂和克塞诺科基胺B,作为基酶 (TNKS1/TNKS2) 的强有力的抑制剂. 这些化合物有望通过向Wnt/β-catenin通路来开发新的结直肠癌 (CRC) 治疗方法.

科学领域:

计算机化药物发现.
自然产品化学自然产品化学
在瘤学瘤学.

背景情况:

大肠直肠癌 (CRC) 通常是由Wnt/β-catenin通路驱动的.
坦基酶 (TNKS1/TNKS2) 通过降解AXIN来调节这种途径.
抑制TNKS为CRC提供了一个治疗策略.

研究的目的:

确定新型微生物天然产品作为TNKS抑制剂.
利用计算方法进行选和验证.
发现结直肠癌治疗的潜在候选药物.

主要方法:

从NPATLAS数据库中选了36588种微生物天然产品.
使用Python和RDKit与药物相似性过器进行高通量虚拟选.
分子对接,MD模拟,MM-PBSA,PCA,DCCM,FEL和DFT分析进行验证.

主要成果:

鉴定了马拉西西昂和克塞诺科基胺 B 作为强大的 TNKS-1 抑制剂,具有较高的结合亲和度 (-11.45 和 -12.48 kcal / mol).
这两种化合物都表现出强大的结构稳定性和有利的电子性质.
药物动力学分析表明吸收良好,代谢稳定,毒性风险低.

结论:

微生物衍生化合物是TNKS-1抑制的有希望的自然候选物.
马拉塞齐奥尼和Xenocockiamide B代表了下一代CRC治疗的潜在前沿.
综合计算方法促进基于自然产品的药物的结构导向发现.

关键词:

结肠直肠癌是一种癌症.药物发现药物发现微生物化合物微生物化合物药理动力学药理动力学坦基拉斯 (Tankyrase) 是一种基酶.有针对性的治疗.

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