相关实验视频

Updated: Jun 28, 2025

Constructing Thioether/Vinyl Sulfide-tethered Helical Peptides Via Photo-induced Thiol-ene/yne Hydrothiolation

Constructing Thioether/Vinyl Sulfide-tethered Helical Peptides Via Photo-induced Thiol-ene/yne Hydrothiolation

Published on: August 1, 2018

使用乳酸桥对配方链的热力学后果:对针对VEGF的抗血管性的理论研究

Mahroof Kalathingal¹, Young Min Rhee¹

¹Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.

|April 11, 2024

概括

在类药物设计中引入构造约束可以提高结合亲和力. 然而,这种修改以复杂的方式影响结合和,影响药物开发策略.

科学领域:

生物化学生物化学
计算化学计算化学
药物设计药物设计

背景情况:

类是有效的治疗剂,具有高疗效和低毒性.
设计具有高结合亲和度的配体对于药物开发至关重要.
符合性约束,如乳酸桥,可以增强联体结合亲和力.

研究的目的:

为了研究侧链乳桥约束对-标结合热力学的影响.
分析结合,,结构和动态的变化.
了解在联体-标结合中的配置和溶解之间的相互作用.

主要方法:

使用了全原子分子动力学模拟.
研究了一种侧链乳桥抑制剂及其灵活模拟剂.
分析了与血管内皮生长因子 (VEGF) 形成的复合体.

主要成果:

乳桥约束导致了配置变化的增加.
在溶解,溶解物内部能量和结合时的溶解能量中观察到损失.
该研究揭示了配置和溶解变化之间的相互作用.

结论:

符合性约束提供了机会,但也在类药物设计中提出了挑战.
了解热力学贡献是优化联体-目标相互作用的关键.
这些发现突出了受约束结的复杂热力学场景.

关键词:

在VEGF中,VEGF是VEGF.抗血管原性酸是一种抗血管原性酸.配置变的变.格子在同质溶解理论 (GIST) 中连接物预组织.蛋白质-合物结合的结合物侧链乳桥的.溶解热力学溶解热力学

更多相关视频

Constructing Cyclic Peptides Using an On-Tether Sulfonium Center

Constructing Cyclic Peptides Using an On-Tether Sulfonium Center

Published on: September 28, 2022

Construction of Cyclic Cell-Penetrating Peptides for Enhanced Penetration of Biological Barriers

Construction of Cyclic Cell-Penetrating Peptides for Enhanced Penetration of Biological Barriers

Published on: September 19, 2022

相关概念视频

Ligand Binding Sites

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...

Ligand Binding and Linkage

Ligand Binding and Linkage

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...