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Interaction of the interleukin 8 protein with a sodium dodecyl sulfate micelle: A computer simulation study.

Abstract：

:Molecular simulations were carried out to study the sodium dodecyl sulfate (SDS) surfactant with the interleukin 8 (IL8) protein as a model to investigate the influence of amphiphilic molecules on proteins. Simulations for an SDS micelle with an IL8 protein show that both aggregates, which were initially separated, eventually approach each other to form a single complex. The results showed that the protein was attached to the SDS micelle by the charged positive amino acids whereas less contacts were observed for the negatively charged amino acids. Structural protein properties, such as amino acid contacts and pair correlation functions were conducted between the micelle and the protein groups and they showed greater interactions between the surfactant headgroups and the positively charged residues in the protein. Moreover, hydrogen bonds were also calculated between both structures and a greater number of bonds among the SDS headgroups and the charged positive amino acids in the protein was found. Graphical Abstract Attachment of the interleukin 8 protein with a sodium dodecyl sulfate (SDS) micelle is given by the charged positive amino acids as indicated by the interaction of those amino acids with the SDS headgroups.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Dominguez H

doi

10.1007/s00894-017-3386-9

subject

Has Abstract

pub_date

2017-07-01 00:00:00

pages

210

issue

7

eissn

1610-2940

issn

0948-5023

pii

10.1007/s00894-017-3386-9

journal_volume

23

pub_type

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