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黄素作为潜在的KRAS抑制剂:DFT,分子对接,分子动力学模拟和ADMET分析

Prinsa¹, Supriyo Saha², Md Zahidul Haque Bulbul³

¹Department of Pharmaceutical Chemistry, Siddhartha Institute of Pharmacy, Near IT-Park, Dehradun, Uttarakhand, India.

Journal of Asian natural products research

|April 22, 2024

概括

黄类药物在向癌症中常见的KRAS G12C和G12D突变方面表现有前途. 这项研究确定了具有强大的结合潜力的特定黄类药物,为癌症治疗提供了新的策略.

科学领域:

计算化学是一种计算化学.
分子建模分子建模
药物发现药物发现

背景情况:

KRAS突变,特别是G12C和G12D,是各种癌症中普遍存在的驱动因素.
向KRAS突变仍然是瘤学中的一个重大挑战.

研究的目的:

为了研究黄类药物作为KRAS G12C和G12D突变的抑制剂的潜力.
为了确定具有有利结合这些突变KRAS蛋白的特定黄类.

主要方法:

针对KRAS G12C和G12D受体,对各种类黄进行了分子对接模拟.
用分子动力学 (MD) 模拟来评估黄类-KRAS复合物的稳定性.
进行了密度函数理论 (DFT) 和分子静电潜力 (MEP) 分析.

主要成果:

一些类黄素,包括阿比西诺3号,阿尔法纳夫托弗拉,β纳夫托弗拉,阿比西诺1号,阿比西诺2号,基尼斯和戴津,表现出显著的对接分数.
MD模拟表明稳定的相互作用,Rg,RMSD,RMSF和SASA值处于可接受的范围内.
阿尔法和β纳夫托夫拉与KRAS G12C和G12D显示出强大的结合能.
DFT和MEP的分析阐明了顶端装的黄类化合物的电子特性和相互作用区域.

结论:

黄类化合物代表了一类有前途的化合物,用于开发针对KRAS G12C和G12D突变癌症的新疗法.
这项研究为控制KRAS驱动的瘤发生开辟了一条新的治疗途径.

关键词:

接收人接收人克拉斯 (Kras) 是一个国家.模拟MD的模拟方法黄类化合物黄类化合物分子对接的分子对接.

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