Journal of Molecular Liquids, ( ISI ), Year (2020-7)

Title : ( A combined molecular dynamic and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease )

Authors: Sadegh Kaviani , Mohammad Izadyar , Mohammad Khavani Sariani , Mohammad Reza Housaindokht ,

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Abstract

The interaction of Fe3+ with blood proteins is very important because it leads to understanding the detrimental effect in biological processes. Molecular dynamic (MD) simulations and quantum chemistry calculations were performed to investigate the complex formation between the human serum albumin (HSA) and Fe3+. MD simulation results predict two binding sites (BSs) of HSA for complex formation including Glu-Arg-Asn-Glu-Cys (BS1) and Lys-Glu-Cys-Cys-Glu-Lys (BS2) amino acids. To investigate the interaction of the corresponding binding sites with Fe3+, quantum chemistry calculations were performed at M06-2X/6-31G(d) level in the water. According to density functional theory calculations, binding constant of Fe3+ to human serum albumin in BS1 (log K = 13.33) is lower than that of BS2 (log K = 18.99), showing higher thermodynamic stability of the HSA-Fe3+ complex in BS2. Natural bond orbital and quantum theory of atoms in molecules analyses demonstrate that the driving force of the complex formation is electrostatic and partially covalent interactions. The results of this research would be valuable to design a suitable iron-chelating agent for the treatment of iron overload.

Keywords

, Human serum albumin, Binding site, Iron overload, Chelator, Charge transfer
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@article{paperid:1080574,
author = {Kaviani, Sadegh and Izadyar, Mohammad and Khavani Sariani, Mohammad and Housaindokht, Mohammad Reza},
title = {A combined molecular dynamic and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease},
journal = {Journal of Molecular Liquids},
year = {2020},
month = {July},
issn = {0167-7322},
keywords = {Human serum albumin; Binding site; Iron overload; Chelator; Charge transfer},
}

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%0 Journal Article
%T A combined molecular dynamic and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease
%A Kaviani, Sadegh
%A Izadyar, Mohammad
%A Khavani Sariani, Mohammad
%A Housaindokht, Mohammad Reza
%J Journal of Molecular Liquids
%@ 0167-7322
%D 2020

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