Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Per- and Polyfluoroalkyl Substances (PFAS) bioaccumulate in the human body, presenting potential health risks and cellular toxicity. Their transport mechanisms and interactions with tissues and the circulatory system require further investigation. This study investigates the interaction mechanisms o...

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Bibliographic Details
Main Authors: Mingguo Peng, Yang Xu, Yao Wu, Xuewen Cai, Weihua Zhang, Lu Zheng, Erdeng Du, Jiajun Fu
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Toxics
Subjects:
human serum albumin (HSA)
per- and polyfluoroalkyl substances (PFAS)
multi-spectroscopy
DFT calculations
molecular docking
molecular dynamics simulation
Online Access:https://www.mdpi.com/2305-6304/12/1/43

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https://www.mdpi.com/2305-6304/12/1/43

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