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纳夫托基诺支架衍生化合物的对头部和部状细胞癌的影响,基于网络药理学和分子对接

Yiheng Liao¹, Lin Qiu¹, Anqi Tao¹

¹Central Laboratory, Peking University School and Hospital of Stomatology and National Center for Stomatology and National Clinical Research Center for Oral Diseases and National Engineering Research Center of Oral Biomaterials and Digital Medical Devices Beijing 100081, China.

International journal of clinical and experimental pathology

|May 15, 2025

概括

纳夫托金化合物显示为新型化疗剂的承诺,用于头部和部状细胞癌 (HNSCC). 网络药理学和分子对接确定了关键目标,表明了新的HNSCC治疗的潜力.

科学领域:

药理学药理学是指药理学的学科.
计算化学的计算化学
在瘤学瘤学.

背景情况:

头部和部状细胞癌 (HNSCC) 仍然是一个重大的健康挑战.
对于HNSCC治疗,迫切需要新的治疗策略.

研究的目的:

调查纳夫托基诺支架衍生的化合物对HNSCC.HNSCC的潜在作用.
利用网络药理学和分子对接来识别治疗点和机制.

主要方法:

从ASINEX数据库中对纳夫托金化合物的选.
使用瑞士目标预测和SEA数据库预测复合目标.
构建蛋白质-蛋白质相互作用网络并识别枢纽基因.
基因本体学 (GO) 和基因和基因组的京都百科全书 (KEGG) 路径分析.
分子对接以评估与关键目标的结合亲和力.

主要成果:

确定了80个纳夫托基化合物和65个与HNSCC重叠的目标.
发现了20个枢纽基因,并将化合物与癌症相关途径联系起来.
化合物对MET和TYK2 (<-5kcal/mol) 等关键标具有强烈的结合亲和力.

结论:

纳夫托金衍生物显示出作为HNSCC.新型化疗剂的潜力.
确定的目标和途径为进一步的药物开发提供了基础.
建议对这些化合物的临床应用进行进一步的研究.

关键词:

纳夫托基诺是一种酸盐.头部和部状细胞癌瘤分子对接的分子对接.网络药理学网络药理学虚拟选是虚拟的选.

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