Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0005-2736(00)00174-7
Title: Molecular dynamics study on lipid A from Escherichia coli: Insights into its mechanism of biological action
Authors: Frecer, V. 
Ling, Ding J. 
Ho, B. 
Keywords: Conformational analysis
Lipid A
Lipopolysaccharide
Mechanism of action
Molecular dynamics
Solvation
Issue Date: 2000
Source: Frecer, V.,Ling, Ding J.,Ho, B. (2000). Molecular dynamics study on lipid A from Escherichia coli: Insights into its mechanism of biological action. Biochimica et Biophysica Acta - Biomembranes 1466 (1-2) : 87-104. ScholarBank@NUS Repository. https://doi.org/10.1016/S0005-2736(00)00174-7
Abstract: Structural properties of the Escherichia coli lipid A moiety were analysed by means of molecular mechanics and molecular dynamics simulations and compared to synthetic monophospho and dephospho analogues with different biological activities in the Limulus assay. The conformation of glucosamine disaccharide headgroup, order and packing of fatty acid chains, solvation of phosphate groups, coordination by water molecules, sodium counterions and models of cationic amino acid side chains were described in terms of mean values, mean residence times, radial distribution functions, coordination numbers, solvation and interaction energies. Solvation and polar interactions of the phosphate groups were correlated to known biological activities the lipid A variants. The observed relationship between the biological effect and the number and position of the phosphate groups were explained with the help of simple mechanistic models of lipid A action. The possible mechanism of action involving specific binding of lipid A disaccharide headgroup to cationic residues of a receptor model was compared with an alternative mechanism, which assumes a relationship between the ability to adopt non-lamellar supramolecular structures and the biological activity. Conclusions are drawn about the probable mode of lipid A action. Implications for rational drug design of endotoxin-neutralising agents are discussed. Copyright (C) 2000 Elsevier Science B.V.
Source Title: Biochimica et Biophysica Acta - Biomembranes
URI: http://scholarbank.nus.edu.sg/handle/10635/31491
ISSN: 00052736
DOI: 10.1016/S0005-2736(00)00174-7
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

24
checked on Dec 5, 2017

WEB OF SCIENCETM
Citations

23
checked on Nov 4, 2017

Page view(s)

155
checked on Dec 9, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.