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Determination of in vitro and in silico indexes for the modeling of blood-brain barrier partitioning of drugs via micellar and immobilized artificial membrane liquid chromatography

Giacomo Russo, Lucia Grumetto, Roman Szucs UGent, Francesco Barbato and Frederic Lynen UGent (2017) JOURNAL OF MEDICINAL CHEMISTRY. 60(9). p.3739-3754
abstract
In the present work, 79 structurally unrelated analytes were taken into account and their chromatographic retention coefficients, measured by immobilized artificial membrane liquid chromatography (IAM-LC) and by micellar liquid chromatography (MLC) employing sodium dodecyl sulfate (SDS) as surfactant, were determined. Such indexes, along with topological and physicochemical parameters calculated in silico, were subsequently used for the development of blood-brain barrier passage-predictive statistical models using partial least-squares (PLS) regression. Highly significant relationships were observed either using IAM (r(2) (n - 1) = 0.78) or MLC (r(2) (n - 1) = 0.83) derived indexes along with in silico descriptors. This hybrid approach proved fast and effective in the development of highly predictive BBB passage oriented models, and therefore, it can be of interest for pharmaceutical industries as a high-throughput BBB penetration oriented screening method. Finally, it shed new light into the molecular mechanism involved in the BBB uptake of therapeutics.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
HUMAN INTESTINAL-ABSORPTION, IAM-HPLC, POLAR INTERACTIONS, PREDICTION, PENETRATION, PROGRAM, ENERGY, SPHINGOMYELIN, PERMEATION, ATTRITION
journal title
JOURNAL OF MEDICINAL CHEMISTRY
J. Med. Chem.
volume
60
issue
9
pages
3739 - 3754
Web of Science type
Article
Web of Science id
000401403100015
ISSN
0022-2623
1520-4804
DOI
10.1021/acs.jmedchem.6b01811
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8534817
handle
http://hdl.handle.net/1854/LU-8534817
date created
2017-10-19 13:22:49
date last changed
2017-10-26 12:02:33
@article{8534817,
  abstract     = {In the present work, 79 structurally unrelated analytes were taken into account and their chromatographic retention coefficients, measured by immobilized artificial membrane liquid chromatography (IAM-LC) and by micellar liquid chromatography (MLC) employing sodium dodecyl sulfate (SDS) as surfactant, were determined. Such indexes, along with topological and physicochemical parameters calculated in silico, were subsequently used for the development of blood-brain barrier passage-predictive statistical models using partial least-squares (PLS) regression. Highly significant relationships were observed either using IAM (r(2) (n - 1) = 0.78) or MLC (r(2) (n - 1) = 0.83) derived indexes along with in silico descriptors. This hybrid approach proved fast and effective in the development of highly predictive BBB passage oriented models, and therefore, it can be of interest for pharmaceutical industries as a high-throughput BBB penetration oriented screening method. Finally, it shed new light into the molecular mechanism involved in the BBB uptake of therapeutics.},
  author       = {Russo, Giacomo and Grumetto, Lucia and Szucs, Roman and Barbato, Francesco and Lynen, Frederic},
  issn         = {0022-2623},
  journal      = {JOURNAL OF MEDICINAL CHEMISTRY},
  keyword      = {HUMAN INTESTINAL-ABSORPTION,IAM-HPLC,POLAR INTERACTIONS,PREDICTION,PENETRATION,PROGRAM,ENERGY,SPHINGOMYELIN,PERMEATION,ATTRITION},
  language     = {eng},
  number       = {9},
  pages        = {3739--3754},
  title        = {Determination of in vitro and in silico indexes for the modeling of blood-brain barrier partitioning of drugs via micellar and immobilized artificial membrane liquid chromatography},
  url          = {http://dx.doi.org/10.1021/acs.jmedchem.6b01811},
  volume       = {60},
  year         = {2017},
}

Chicago
Russo, Giacomo, Lucia Grumetto, Roman Szucs, Francesco Barbato, and Frederic Lynen. 2017. “Determination of in Vitro and in Silico Indexes for the Modeling of Blood-brain Barrier Partitioning of Drugs via Micellar and Immobilized Artificial Membrane Liquid Chromatography.” Journal of Medicinal Chemistry 60 (9): 3739–3754.
APA
Russo, Giacomo, Grumetto, L., Szucs, R., Barbato, F., & Lynen, F. (2017). Determination of in vitro and in silico indexes for the modeling of blood-brain barrier partitioning of drugs via micellar and immobilized artificial membrane liquid chromatography. JOURNAL OF MEDICINAL CHEMISTRY, 60(9), 3739–3754.
Vancouver
1.
Russo G, Grumetto L, Szucs R, Barbato F, Lynen F. Determination of in vitro and in silico indexes for the modeling of blood-brain barrier partitioning of drugs via micellar and immobilized artificial membrane liquid chromatography. JOURNAL OF MEDICINAL CHEMISTRY. 2017;60(9):3739–54.
MLA
Russo, Giacomo, Lucia Grumetto, Roman Szucs, et al. “Determination of in Vitro and in Silico Indexes for the Modeling of Blood-brain Barrier Partitioning of Drugs via Micellar and Immobilized Artificial Membrane Liquid Chromatography.” JOURNAL OF MEDICINAL CHEMISTRY 60.9 (2017): 3739–3754. Print.