NDLI: Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin.

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Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin.

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Molecular simulation study of the specific combination between four kinds of phthalic acid esters and human serum albumin.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Wu, Zhiwei Yi, Zhongsheng Dong, Lu Zhang, Aiqian
Description	Country affiliation: China Author Affiliation: Wu Z ( College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, China.); Yi Z ( College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, China. Electronic address: yzs@glut.edu.cn.); Dong L ( College of Chemistry and Bioengineering, Guilin University of Technology, Guilin 541004, China.); Zhang A ( State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China.)
Abstract	The interaction between endocrine disruptor phthalic acid esters (PAEs) and human serum albumin (HSA) was studied by fluorescence spectroscopy and molecular modeling methods. The efficiency of energy transfer and the distance between HSA and PAEs were calculated. The results showed that all of the four kinds of PAEs could quench the intrinsic fluorescence of the HSA, with the mechanisms of static quenching and non-radiative energy transfer. Molecular docking study and thermodynamic analysis revealed that the binding behavior was mainly governed by hydrophobic force. And the results of site marker competitive experiments and modeling method suggested that the four PAEs would mainly bind to the HSA in sub-domain IIIA, which demonstrated that the experimental results could coordinate with the theoretical results. Molecular dynamic simulation (MD) revealed that HSA did have a slight conformational change when it bound with PAEs. It also verified the greater stability of HSA-PAEs complex compared to free protein.
File Format	HTM / HTML
ISSN	13826689
Volume Number	41
e-ISSN	18727077
Journal	Environmental Toxicology and Pharmacology
Language	English
Publisher	Elsevier
Publisher Date	2016-01-01
Publisher Place	Netherlands
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Environmental Health Discipline Pharmacology Phthalic Acids Pharmacology Serum Albumin Chemistry Metabolism Binding Sites Humans Hydrophobic And Hydrophilic Interactions Models, Molecular Molecular Docking Simulation Molecular Dynamics Simulation Protein Conformation Spectrometry, Fluorescence Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Health, Toxicology and Mutagenesis Medicine Toxicology Pharmacology

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