A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin
Publication type: Journal Article
Publication date: 2019-01-10
scimago Q2
wos Q3
SJR: 0.552
CiteScore: 8.3
Impact factor: 2.4
ISSN: 07391102, 15380254
PubMed ID:
30628852
Molecular Biology
General Medicine
Structural Biology
Abstract
Formulating a hydrophobic drug that is water-soluble is a pharmaceutical challenge. One way is to incorporate the drug in an amphiphilic micelle composed from an aggregation of block copolymers. Design of a good nano-micelle requires many trial-and-error attempts. In this article, we developed a computational model based on a coarse-grained molecular dynamic (MD) simulation and correlated outputs with previous studies. A good correlation shows that this model reliably simulates poly-lactic acid-poly-ethylene glycol (PLA-PEG) and poly-caprolactone (PCL)-PEG aggregation in water with and without the presence of doxorubicin. Communicated by Ramaswamy H. Sarma.
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Total citations:
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Citations from 2025:
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Kamrani S. M. E., Hadizadeh F. A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin // Journal of Biomolecular Structure and Dynamics. 2019. Vol. 37. No. 16. pp. 4215-4221.
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Kamrani S. M. E., Hadizadeh F. A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin // Journal of Biomolecular Structure and Dynamics. 2019. Vol. 37. No. 16. pp. 4215-4221.
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RIS
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TY - JOUR
DO - 10.1080/07391102.2018.1541762
UR - https://doi.org/10.1080/07391102.2018.1541762
TI - A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin
T2 - Journal of Biomolecular Structure and Dynamics
AU - Kamrani, Seyed Mohammad Ebrahim
AU - Hadizadeh, Farzin
PY - 2019
DA - 2019/01/10
PB - Taylor & Francis
SP - 4215-4221
IS - 16
VL - 37
PMID - 30628852
SN - 0739-1102
SN - 1538-0254
ER -
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@article{2019_Kamrani,
author = {Seyed Mohammad Ebrahim Kamrani and Farzin Hadizadeh},
title = {A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin},
journal = {Journal of Biomolecular Structure and Dynamics},
year = {2019},
volume = {37},
publisher = {Taylor & Francis},
month = {jan},
url = {https://doi.org/10.1080/07391102.2018.1541762},
number = {16},
pages = {4215--4221},
doi = {10.1080/07391102.2018.1541762}
}
Cite this
MLA
Copy
Kamrani, Seyed Mohammad Ebrahim, et al. “A coarse-grain MD (molecular dynamic) simulation of PCL–PEG and PLA–PEG aggregation as a computational model for prediction of the drug-loading efficacy of doxorubicin.” Journal of Biomolecular Structure and Dynamics, vol. 37, no. 16, Jan. 2019, pp. 4215-4221. https://doi.org/10.1080/07391102.2018.1541762.