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自然化合物的计算选和分子动力学针对STAT3的SH2域:使用网络药理学的多目标方法

Sachindra Kumar¹, B Harish Kumar¹, Raksha Nayak¹

¹Department of Pharmacology, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education (MAHE), Manipal, 576104, India.

Molecular diversity

|January 9, 2025

概括

这项研究选了天然化合物,以寻找用于癌症治疗的STAT3抑制剂. ZINC67910988显示为最有前途的稳定,潜在的STAT3抑制剂.

科学领域:

生物化学生物化学
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:

Src同质性2 (SH2) 域是细胞信号和癌症的关键.
信号转换器和转录3激活器 (STAT3) 对癌症的进展和免疫规避至关重要.
抑制STAT3的SH2域可以破坏癌症信号通路.

研究的目的:

以计算方式选天然化合物用于STAT3 SH2域抑制.
通过准STAT3.3,识别具有潜在抗癌活性的新型植物分子.
评估潜在抑制剂的结合亲和力,稳定性和药理动力学特性.

主要方法:

来自ZINC 15数据库的182,455个植物分子的in silico选.
分子对接 (HTVS,SP,XP),MM-GBSA和QikProp用于初步选择和属性评估.
分子动力学模拟,热MM-GBSA,水图和DFT用于详细分析候选物.
网络药理学探索多目标潜力并最大限度地减少非目标效应.

主要成果:

有四种化合物 (ZINC255200449,ZINC299817570,ZINC31167114,ZINC67910988) 被确定为潜在的STAT3抑制剂.
在分子动力学和水图分析中,ZINC67910988表现出卓越的稳定性.
网络药理学揭示了已识别的化合物的多目标潜力.

结论:

ZINC67910988是一种有希望的用于抑制STAT3的化合物.
这些已识别的化合物需要在癌症治疗中进行进一步的体外和体内验证.
计算方法对于发现针对SH2域的新药候选者是有效的.

关键词:

癌症癌症癌症癌症分子对接是分子对接.网络药理学网络药理学植物化学物质植物化学物质在SH2域名中,SH2域名是SH2域名.在STAT3中,我们可以使用STAT3.

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