Multispectral Analysis and Molecular Simulation of the Interactions Between Perfluorodecanoic Acid/Perfluorosebacic Acid and Human Serum Albumin

IF 3 4区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Xuewen Cai, Lu Zheng, Erdeng Du, Rui Ma, Jun Chen, Yao Wu, Jiayao Li, Xichen Wang, Mingguo Peng
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引用次数: 0

Abstract

Per- and polyfluoroalkyl substances (PFASs) have raised significant environmental and health concerns due to their persistence and toxicity. The study employed a comprehensive analytical approach to clarify the interaction mechanisms between perfluorodecanoic acid (PFDA) and perfluorosebacic acid (PFSEA) with human serum albumin (HSA). The results indicated that PFDA/PFSEA quench HSA's intrinsic fluorescence through static quenching. At 298 K, PFDA demonstrated a more pronounced effect, with a higher binding constant of 9.14 × 105 mol/L, surpassing PFSEA's constant of 7.65 × 104 mol/L. Thermodynamic analysis revealed that hydrogen bonding was the predominant force in the HSA-PFDA/PFSEA interaction, and the binding processes were exothermic and spontaneous. Quantum chemical structure analysis underscored the heightened reactivity at the carbonyl groups of PFDA and PFSEA. Molecular docking and competitive binding experiments confirmed that PFDA/PFSEA bind to HSA's IIA subdomain, inducing alterations in HSA's secondary structure and amino acid residue's microenvironment. The HSA-PFDA complex exhibited a lower binding free energy (−15.91 kcal/mol) than the HSA-PFSEA complex (−11.06 kcal/mol), indicating a stronger binding affinity. This study elucidated the interactions of PFDA and PFSEA with biological macromolecules, revealing their bioactivity and informing their biosafety and environmental risk assessment.

全氟癸酸/全氟癸酸与人血清白蛋白相互作用的多光谱分析及分子模拟
全氟烷基和多氟烷基物质由于其持久性和毒性引起了重大的环境和健康问题。本研究采用综合分析方法阐明了全氟癸酸(PFDA)和全氟癸酸(PFSEA)与人血清白蛋白(HSA)的相互作用机制。结果表明,PFDA/PFSEA通过静态猝灭灭HSA的固有荧光。298 K时,PFDA的结合常数为9.14 × 105 mol/L,高于PFSEA的7.65 × 104 mol/L。热力学分析表明,氢键是HSA-PFDA/PFSEA相互作用的主导力量,其结合过程是自发的放热过程。量子化学结构分析强调PFDA和PFSEA在羰基上的反应性增强。分子对接和竞争结合实验证实,PFDA/PFSEA结合HSA的IIA亚结构域,导致HSA二级结构和氨基酸残基微环境发生改变。HSA-PFDA复合物的结合自由能(- 15.91 kcal/mol)低于HSA-PFSEA复合物(- 11.06 kcal/mol),表明其结合亲和力更强。本研究阐明了PFDA和PFSEA与生物大分子的相互作用,揭示了它们的生物活性,为它们的生物安全和环境风险评价提供了依据。
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来源期刊
Journal of Molecular Recognition
Journal of Molecular Recognition 生物-生化与分子生物学
CiteScore
4.60
自引率
3.70%
发文量
68
审稿时长
2.7 months
期刊介绍: Journal of Molecular Recognition (JMR) publishes original research papers and reviews describing substantial advances in our understanding of molecular recognition phenomena in life sciences, covering all aspects from biochemistry, molecular biology, medicine, and biophysics. The research may employ experimental, theoretical and/or computational approaches. The focus of the journal is on recognition phenomena involving biomolecules and their biological / biochemical partners rather than on the recognition of metal ions or inorganic compounds. Molecular recognition involves non-covalent specific interactions between two or more biological molecules, molecular aggregates, cellular modules or organelles, as exemplified by receptor-ligand, antigen-antibody, nucleic acid-protein, sugar-lectin, to mention just a few of the possible interactions. The journal invites manuscripts that aim to achieve a complete description of molecular recognition mechanisms between well-characterized biomolecules in terms of structure, dynamics and biological activity. Such studies may help the future development of new drugs and vaccines, although the experimental testing of new drugs and vaccines falls outside the scope of the journal. Manuscripts that describe the application of standard approaches and techniques to design or model new molecular entities or to describe interactions between biomolecules, but do not provide new insights into molecular recognition processes will not be considered. Similarly, manuscripts involving biomolecules uncharacterized at the sequence level (e.g. calf thymus DNA) will not be considered.
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