基于结构的相互作用和分子动力学研究,研究了氨酸蛋白酶Cathepsin B与黄素和白醇的相互作用
M Nandhini1, C Pitchumani Violet Mary2, S Gopinath3
1Department of Physics, Bharathiar University, Coimbatore, Tamil Nadu, India.
Journal of biomolecular structure & dynamics
|November 26, 2024
概括
黄素和白醇作为自然抑制剂的表现有前途,B类甲素,在癌症发展中的关键酶. 分子研究揭示了黄素的存在.
科学领域:
- 生物化学 生化学
- 分子生物学分子生物学
- 药理学 药理学是指药理学的学科.
背景情况:
- 甲素B是一种 lysosomal 囊胺酶,在癌症进展中起着至关重要的作用.
- 在癌症治疗中,开发少毒的甲素B抑制剂至关重要.
- 黄素和白醇是正在作为潜在抑制剂进行研究的天然化合物.
研究的目的:
- 为了阐明由黄素和白醇抑制Cathepsin B的分子机制.
- 评估这些植物化学品与Cathepsin B.的结合亲和力和稳定性.
主要方法:
- 分子对接和分子动力学模拟 (150 ns).
- 包括RMSF,RMSD,Rg,SASA和H债券分析在内的结构分析.
- 使用PreADMET和绑定能量计算 (MM/BPSA) 进行药物相似性评估.
主要成果:
- 库尔库和白醇显示,它们与Cathepsin B具有很高的结合亲和力 (分别为7.599和6.103 kcal/mol).
- 分子动力学模拟表明,与复星相比,黄素的稳定性优越.
- 这两种化合物都表现出有利的药物相似性.
结论:
- 黄素和白醇是甲素B的强有力的抑制剂.
- 黄素显示出增强的稳定性,表明更大的治疗潜力.
- 这项研究支持开发基于天然产品的新型抗癌药物,向Cathepsin B.
相关概念视频
Ligand Binding and Linkage
4.8K
Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
4.8K
Allosteric Proteins-ATCase
5.7K
Binding sites linkages can regulate a protein's function. For example, enzyme activity is often regulated through a feedback mechanism where the end product of the biochemical process serves as an inhibitor.
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...
5.7K


