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.
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.