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来自Centella asiatica的潜在芳香酶抑制剂与非同义SNP - 一种计算方法

Sheshadri S Temkar¹, Amruta Sridhara¹, Dhrithi Jayasimha Mallur¹

¹Department of Biotechnology, Sri Ramachandra Institute of Higher Education and Research, Porur, 600116, Chennai, India.

Current computer-aided drug design

|May 26, 2023

概括

亚洲的化合物,Isoquercetin和Quercetin,显示出作为芳香酶抑制剂的潜力. 这些化合物保持分子相互作用,尽管与癌症相关的遗传变异 (SNP),表明在乳腺癌治疗中的有效性.

科学领域:

药理学和计算化学
药物发现和开发药物发现和开发
在瘤学瘤学.

背景情况:

芳酶抑制剂对于乳腺癌治疗中的雌激素降低至关重要.
单核酸多态 (SNP) 可以影响药物的疗效和毒性.
植物化合物越来越多地被研究为其作为新型治疗剂的潜力.

研究的目的:

评估Centella asiatica植物化合物的芳香酶抑制活性.
评估与临床显著的芳酶SNP (rs700519,rs78310315,rs56658716) 的化合物相互作用.

主要方法:

使用AutoDock Vina通过AMDock v.1.5.2.2.使用分子对接模拟.
使用PyMol v2.5.5的极性接触和结合亲和力的分析.
突变蛋白质构造的计算导出和ADMET预测.

主要成果:

易索克尔塞丁,奎尔塞丁和9H-二二碳酸具有强烈的结合亲和力 (-8.4 kcal/mol) 和低的抑制常量 (0.6 μM).
这些化合物与原生和突变的芳香酶构造保持了显著的极性接触.
有害的SNP没有破坏已识别的化合物的分子相互作用.

结论:

易索克尔,奎尔和9H-二二碳酸是芳酶抑制剂的有希望的候选药物.
这些已识别的化合物显示出克服乳腺癌治疗中与SNP相关的挑战的潜力.
进一步评估这些植物化合物作为新型芳香酶抑制剂是有必要的.

关键词:

在ADMET研究中,研究人员研究了ADMET.亚洲中心</i>芳香酶抑制剂的使用乳腺癌乳腺癌乳腺癌力量场能量概况的能量概况.分子对接模拟分子对接模拟单个核酸的多态性.

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相关概念视频

Single Nucleotide Polymorphisms-SNPs

Single Nucleotide Polymorphisms-SNPs

A single nucleotide polymorphism or SNP is a single nucleotide variation at a specific genomic position in a large population. It is the most prevalent type of sequence variation found in the human genome. Point mutations that occur in more than 1% of the population qualify as SNPs. These are present once every 1000 nucleotides on an average in the human genome. Replacement of a purine with another purine (A/G) or a pyrimidine with another pyrimidine (C/T) is known as a transition. In contrast,...