NDLI: The effect of dichlorvos on the structural alteration of serum albumins: a combined spectroscopic and molecular dynamic simulation approach

Content Provider	Springer Nature Link
Author	Mohammadi, Tecush Ghayeb, Yousef Sharifi, Tayebeh Khayamian, Taghi
Copyright Year	2016
Abstract	The formation of a complex between a protein and a pesticide critically affects the absorption, distribution, metabolism, and toxicity of the pesticide. Therefore, the study of the protein–pesticide binding is very important in toxicology. In this work, the interactions between dichlorvos with human serum albumin (HSA) and bovine serum albumin (BSA) have been investigated by UV absorption spectroscopy, fluorescence spectroscopy, molecular docking, and molecular dynamic simulation. The fluorescence intensity of HSA and BSA decreased by the addition of dichlorvos. Dichlorvos can quench the intrinsic fluorescence of HSA/BSA by static quenching and non-radiative energy transferring. The binding constants of dichlorvos with HSA and BSA at 298 K were calculated as (3.62 ± 0.01) × 103 and (2.12 ± 0.01) × 104 dm3 mol−1. The distances, r, between the donor (HSA/BSA) and the acceptor (dichlorvos) evaluated according to fluorescence resonance energy transfer, were 5.64 and 5.98 nm. Molecular docking studies revealed dichlorvos can bind to site 1 of HSA/BSA. In addition, 14 ns MD simulation was performed and the results suggested that the binding of dichlorvos could cause changes in the secondary and tertiary structures of HSA and BSA.
Starting Page	1141
Ending Page	1151
Page Count	11
File Format	PDF
ISSN	00269247
Journal	Monatshefte für Chemie - Chemical Monthly
Volume Number	148
Issue Number	6
e-ISSN	14344475
Language	English
Publisher	Springer Vienna
Publisher Date	2016-10-28
Publisher Place	Vienna
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Fluorescence quenching Absorption spectroscopy Serum albumin Dichlorvos Molecular docking Molecular dynamics simulation Chemistry/Food Science Organic Chemistry Inorganic Chemistry Analytical Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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