Imperial College London
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ProfessorIanGould

Faculty of Natural Sciences, Department of Chemistry

Senior Research Investigator
 
 
 
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Contact

 

+44 (0)20 7594 5809i.gould

 
 
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Location

 

110BMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Gould:2019:10.1038/s41598-019-39411-y,
author = {Gould, I and Toroz, D},
doi = {10.1038/s41598-019-39411-y},
journal = {Scientific Reports},
title = {A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity},
url = {http://dx.doi.org/10.1038/s41598-019-39411-y},
volume = {9},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Anthracyclines interact with DNA and topoisomerase II as well as with cell membranes, and it is these latter interactions that can cause an increase in their cytotoxic activity. In the present study a detailed computational analysis of the initial insertion, orientation and nature of the interaction occurring between Anthracyclines and two different lipid bilayers (unsaturated POPC and saturated DMPC) is explored through molecular dynamics (MD) simulations; four Anthracyclines: Doxorubicin (DOX), Epirubicin (EPI), Idarubicin (IDA) and Daunorubicin (DAU) were examined. The results indicate that the increased cytotoxicity of DOX, in comparison to the other three analogues, is correlated with its ability to diffuse at a faster rate into the bilayers. Additionally, DOX exhibited considerably different orientational behaviour once incorporated into the bilayer and exhibited a higher propensity to interact with the hydrocarbon tails in both lipids indicating a higher probability of transport to the other leaflet of the bilayer.
AU  - Gould,I
AU  - Toroz,D
DO  - 10.1038/s41598-019-39411-y
PY  - 2019///
SN  - 2045-2322
TI  - A computational study of Anthracyclines interacting with lipid bilayers: Correlation of membrane insertion rates, orientation effects and localisation with cytotoxicity
T2  - Scientific Reports
UR  - http://dx.doi.org/10.1038/s41598-019-39411-y
UR  - http://hdl.handle.net/10044/1/67228
VL  - 9
ER  -
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