电荷分布定义了鱼类凝-多糖相互作用的机制
1Kazan Institute of Biochemistry and Biophysics, FRC Kazan Scientific Center of RAS, 2/31 1050Lobachevsky Str., 420111, Kazan, Russia.
Journal of molecular graphics & modelling
|December 11, 2025
概括
鱼类凝 (FG) 和多糖相互作用是生物材料的关键. 分子动力学模拟显示,电荷分布对结合亲和力和复杂稳定性产生重大影响,为先进的生物材料设计提供结构洞察力.
科学领域:
- 生物材料科学 生物材料科学
- 分子生物物理学 分子生物物理学
- 聚合物化学 聚合物化学
背景情况:
- 鱼类凝 (FG) 和多糖相互作用对于先进的生物材料开发至关重要.
- 实验研究表明,多糖增强了FG的功能性质,但缺乏原子级相互作用细节.
研究的目的:
- 阐明调控鱼类凝-多糖相互作用的分子机制.
- 用计算方法识别优先结合点并量化相互作用能量.
主要方法:
- 利用分子对接来预测FG碎片和多糖之间的结合点.
- 采用全原子分子动力学 (MD) 模拟来分析相互作用能量和复杂稳定性.
- 模拟的FG碎片具有多样化的电荷分布,与阳离子 (ι-胡卜素,酸盐) 和阴离子 (酸盐) 多糖相互作用.
主要成果:
- MD模拟表明,FG和多糖的电荷密度模式对结合亲和力具有关键影响.
- 揭示了沿FG分子的局部电荷分布是复杂稳定性的关键决定因素.
- 产生了第一个鱼类凝-多糖复合物的3D结构模型.
结论:
- 这项研究为FG-多糖相互作用的分子基础提供了基本的见解.
- 这些发现强调了电荷分布对于设计稳定且功能性的FG多糖生物材料的重要性.
- 为合理设计新型先进生物材料提供结构基础.
相关概念视频
Glycosaminoglycans
6.8K
Glycosaminoglycans (GAGs), also known as mucopolysaccharides, are long and linear polymers comprising of specific repeating disaccharides - the amino sugar that can be N-acetylglucosamine or N-acetylgalactosamine, and a uronic acid that is usually glucuronic acid or iduronic acid.
GAGS are found in the extracellular matrix of vertebrates, invertebrates, and bacteria. Due to their polar nature they attract water, and serve as excellent lubricants or shock absorbers in an animal body.
Hyaluronic...
GAGS are found in the extracellular matrix of vertebrates, invertebrates, and bacteria. Due to their polar nature they attract water, and serve as excellent lubricants or shock absorbers in an animal body.
Hyaluronic...
6.8K
Proteoglycans
4.6K
Glycans, a class of complex heterogeneous molecules, can be covalently attached to proteins to form glycosylated proteins that regulate various physiological and pathological processes. Glycosylated proteins or glycoproteins comprise N-linked and O-linked oligosaccharides. O-glycosylation is the most common type of protein glycosylation. Here, glycans attach to the oxygen atom of the hydroxyl groups of Serine or Threonine residues. O-linked glycosylation occurs later in protein processing,...
4.6K
DNA Agarose Gel Electrophoresis
111.7K
Agarose gel electrophoresis is a laboratory technique commonly used to separate DNA fragments by size. However, it can also be used to isolate and purify DNA fragments using a gel extraction protocol.
Gel extraction follows five major steps: running gel electrophoresis to separate fragments, isolating the individual bands, extracting DNA from those bands, and removing the dye and salts from the extracted mixture to obtain pure DNA.
In cloning experiments, both the insert and vector DNA...
Gel extraction follows five major steps: running gel electrophoresis to separate fragments, isolating the individual bands, extracting DNA from those bands, and removing the dye and salts from the extracted mixture to obtain pure DNA.
In cloning experiments, both the insert and vector DNA...
111.7K
Extraction: Partition and Distribution Coefficients
4.5K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
For extracting a solute from an aqueous phase into an...
4.5K
Cell Adhesion in Plants
3.2K
Plants have rigid cell walls that are made up of cell wall polysaccharides that mediate cell-cell adhesion. The primary cell walls of plants consist of two independent and interacting polysaccharide networks: a pectin matrix that embeds the second network comprising cellulose and hemicelluloses.
Pectins are complex heteropolymers mainly composed of negatively-charged α-D-glucopyranosyl uronic acid and some neutral glycosyl residues such as α-L-rhamnopyranose, α-L-arabinofuranose,...
Pectins are complex heteropolymers mainly composed of negatively-charged α-D-glucopyranosyl uronic acid and some neutral glycosyl residues such as α-L-rhamnopyranose, α-L-arabinofuranose,...
3.2K
Noncovalent Attractions in Biomolecules
63.0K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
63.0K


