通过分子对接对 perfluoroalkyl 酸和PPAR之间的相互作用的分子机制的研究
Renli Wei1, Huiping Xiao1, Jie Fu2
1Department of Environmental Engineering, Wenhua College, Wuhan 430074, China.
Toxics
|January 28, 2026
概括
和多醇基物质 (PFAS) 与酶增殖器激活受体三角体 (PPARδ) 相互作用,影响代谢恒常. 较小的PFAS分子和较少键的分子结合更强,揭示了评估健康风险的关键机制.
科学领域:
- 环境化学环境化学
- 分子生物学分子生物学
- 毒理学 毒理学 毒理学
背景情况:
- 和多基基物质 (PFAS) 是持久的环境污染物.
- PFAS因其生物积累和潜在的健康风险而闻名.
- PFAS与PPARδ等核受体的相互作用尚未完全理解.
研究的目的:
- 阐明 perfluoroalkyl 酸 (PFAA) 和过氧体增殖器激活受体三角体 (PPARδ) 之间的相互作用的分子机制.
- 确定影响它们与PPARδ的结合亲和力的PFAA的关键物理化学性质.
- 为评估与PFAS暴露相关的生态和健康风险提供理论基础.
主要方法:
- 用分子对接模拟来研究结合模式和能量.
- 对20个不同的PFAA进行了具有约束力的自由能量计算.
- 进行了分子动力学模拟,以评估结合稳定性和动态行为.
主要成果:
- 结合能量受到分子重量和键捐赠者的数量显著的影响;较小的分子和较少的捐赠者与更强的结合相关.
- 关键的结合点涉及氨基酸残留TRP-256,ASN-269和GLY-270,相互作用主要由和素键.
- 由于硬质障碍,分支的PFAA表现出比直链对应物更弱的结合,这一发现得到了实验验证和分子动力学的证实.
结论:
- 这项研究揭示了PFAA与PPARδ结合的分子基础,突出了分子重量和结构的作用.
- 物理化学性质从量上预测了PFAA与PPARδ的结合强度.
- 了解这些相互作用为PFAS如何通过PPARδ途径破坏代谢平衡提供了关键的见解,为风险评估提供了信息.
更多相关视频
06:03Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16
Published on: July 15, 2019
8.4K
10:25Screening Traditional Chinese Medicine Compounds for Inhibiting UCHL3 Activity Based on Molecular Docking and Deubiquitinating Enzyme Probe Technology
Published on: November 22, 2024
661
相关概念视频
Acid Strength and Molecular Structure
33.0K
Binary Acids and Bases
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with increasing...
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with increasing...
33.0K
Molecular Structure and Acidity
20.8K
An acid can be deprotonated to form a conjugate base or an anion. If the produced anion is more stable, then the acid is stronger. On the contrary, if the anion is unstable, then the acid is weaker. Hence, to determine the acidity of the compound, the stability of its conjugate base is studied using various factors.
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
20.8K
Molecular and Ionic Solids
20.0K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
20.0K
Molecular Orbital Theory I
47.3K
Overview of Molecular Orbital Theory
47.3K
Molecular Models
43.7K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.7K
Molecular Shape and Polarity
75.4K
Dipole Moment of a Molecule
75.4K
