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lucasattia authored Sep 16, 2024
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@ARTICLE{Attia2024-qn,
title = "{Surfactant-Polymer} Complexation and Competition on Drug
Nanocrystal Surfaces Control Crystallinity",
author = "Attia, Lucas and Nguyen, Dien and Gokhale, Devashish and Zheng,
Talia and Doyle, Patrick S",
abstract = "Nanosizing drug crystals has emerged as a successful approach to
enabling oral bioavailability, as increasing drug crystal surface
area improves dissolution kinetics and effective solubility.
Recently, bottom-up methods have been developed to directly
assemble nanosized crystals by leveraging polymer and surfactant
excipients during crystallization to control crystal size,
morphology, and structure. However, while significant research
has investigated how polymers and other single additives inhibit
or promote crystallization in pharmaceutical systems, there is
little work studying the mechanistic interactions of multiple
excipients on drug crystal structure and the extent of
crystallinity, which can influence formulation performance. This
study explores how the structure and crystallinity of a model
hydrophobic drug crystal, fenofibrate, change as a result of
competitive interfacial chemisorption between common nonionic
surfactants (polysorbate 80 and sorbitan monooleate) and a
surface-active polymer excipient (methylcellulose). Classical
molecular dynamics simulations highlight how key intermolecular
interactions, including surfactant-polymer complexation and
surfactant screening of the crystal surface, modify the resulting
crystal structure. In parallel, experiments generating drug
nanocrystals in hydrogel thin films validate that drug
crystallinity increases with an increasing weight fraction of
surfactant. Simulation results reveal a connection between
accelerated dynamics in the bulk crystal and the experimentally
measured extent of crystallinity. To our knowledge, these are the
first simulations that directly characterize structural changes
in a drug crystal as a result of excipient surface composition
and relate the experimental extent of crystallinity to structural
changes in the molecular crystal. Our approach provides a
mechanistic understanding of crystallinity in
nanocrystallization, which can expand the range of orally
deliverable small molecule therapies.",
journal = "ACS Appl. Mater. Interfaces",
volume = 16,
number = 26,
pages = "34409--34418",
month = jul,
year = 2024,
keywords = "crystallinity; interfaces; molecular dynamics; nanoformulations;
polymers; surfactants",
language = "en",
pdf = {attia-et-al-2024-surfactant-polymer-complexation-and-competition-on-drug-nanocrystal-surfaces-control-crystallinity.pdf},
preview = {TOC_ami.png}
}

@PHDTHESIS{Attia2021-fy,
title = "Computational Modeling Of Fluid Flow Through Open Cellular
Structures",
Expand Down Expand Up @@ -32,15 +83,14 @@ @PHDTHESIS{Attia2021-fy
school = "University of Delaware",
keywords = "Flow dynamics; Cellular structures; Porous media; Darcy-Weisbach
model;Website",
url={https://udspace.udel.edu/handle/19716/31000},
pdf={LMA Thesis.pdf},
pdf = {LMA_Thesis.pdf},
preview = {thesis.PNG}
}

@ARTICLE{Woodward2021-ka,
title = "Scalable 3D-printed lattices for pressure control in fluid
applications",
author = "Woodward, Ian R and Attia, Lucas M and Patel, Premal and Fromen,
author = "Woodward, Ian R and Attia, Lucas and Patel, Premal and Fromen,
Catherine A",
abstract = "Additive manufacturing affords precise control over geometries
with high degrees of complexity and pre-defined structure.
Expand All @@ -67,11 +117,9 @@ @ARTICLE{Woodward2021-ka
year = 2021,
keywords = "3D printing; Fluid Mechanics; Transport Phenomena; lattices; open
cellular structures; pressure drop; scaling;Website",
language = "en",
doi={10.1002/aic.17452},
url={https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.17452},
pdf={Scalable 3D-printed lattices for pressure control in fluid applications.pdf},
preview = {pressure.jpg}
language = "en",
pdf = {Scalable 3D-printed lattices for pressure control in fluid applications.pdf},
preview = {pressure.PNG}
}

@ARTICLE{Attia2023-bc,
Expand Down Expand Up @@ -109,10 +157,10 @@ @ARTICLE{Attia2023-bc
month = jul,
year = 2023,
keywords = "drug delivery; hydrogels; nanocrystals; nanoemulsions;
stimuli-responsive materials;Website",
language = "en",
url={https://onlinelibrary.wiley.com/doi/10.1002/adhm.202301667},
preview={TOC.png}
stimuli-responsive materials;Website;md\_paper",
language = "en",
pdf = {Adv Healthcare Materials - 2023 - Attia.pdf},
preview = {TOC.png}
}

% The entry below contains non-ASCII chars that could not be converted
Expand Down Expand Up @@ -165,9 +213,8 @@ @ARTICLE{Jarai2020-tn
year = 2020,
keywords = "UiO-66; aerosols; defectiveness; metal−organic frameworks;
nanoparticles; pulmonary drug delivery;Website",
language = "en",
url={https://pubs.acs.org/doi/abs/10.1021/acsami.0c10900},
pdf={Evaluating UiO-66 Metal−Organic Framework Nanoparticles as Acid-Sensitive Carriers.pdf},
language = "en",
pdf = {Evaluating UiO-66 Metal−Organic Framework Nanoparticles as Acid-Sensitive Carriers.pdf},
preview = {appliedmaterials.gif}
}

Expand Down Expand Up @@ -207,59 +254,7 @@ @ARTICLE{Decker2019-kv
month = jul,
year = 2019,
keywords = "Website",
language = "en",
url={https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.9b01383},
pdf={Controlling Size, Defectiveness, and Fluorescence in Nanoparticle UiO-66.pdf},
preview = {chemmat.gif}
}


@ARTICLE{Attia2024-qn,
title = "{Surfactant-Polymer} Complexation and Competition on Drug
Nanocrystal Surfaces Control Crystallinity",
author = "Attia, Lucas and Nguyen, Dien and Gokhale, Devashish and Zheng,
Talia and Doyle, Patrick S",
abstract = "Nanosizing drug crystals has emerged as a successful approach to
enabling oral bioavailability, as increasing drug crystal surface
area improves dissolution kinetics and effective solubility.
Recently, bottom-up methods have been developed to directly
assemble nanosized crystals by leveraging polymer and surfactant
excipients during crystallization to control crystal size,
morphology, and structure. However, while significant research
has investigated how polymers and other single additives inhibit
or promote crystallization in pharmaceutical systems, there is
little work studying the mechanistic interactions of multiple
excipients on drug crystal structure and the extent of
crystallinity, which can influence formulation performance. This
study explores how the structure and crystallinity of a model
hydrophobic drug crystal, fenofibrate, change as a result of
competitive interfacial chemisorption between common nonionic
surfactants (polysorbate 80 and sorbitan monooleate) and a
surface-active polymer excipient (methylcellulose). Classical
molecular dynamics simulations highlight how key intermolecular
interactions, including surfactant-polymer complexation and
surfactant screening of the crystal surface, modify the resulting
crystal structure. In parallel, experiments generating drug
nanocrystals in hydrogel thin films validate that drug
crystallinity increases with an increasing weight fraction of
surfactant. Simulation results reveal a connection between
accelerated dynamics in the bulk crystal and the experimentally
measured extent of crystallinity. To our knowledge, these are the
first simulations that directly characterize structural changes
in a drug crystal as a result of excipient surface composition
and relate the experimental extent of crystallinity to structural
changes in the molecular crystal. Our approach provides a
mechanistic understanding of crystallinity in
nanocrystallization, which can expand the range of orally
deliverable small molecule therapies.",
journal = "ACS Appl. Mater. Interfaces",
volume = 16,
number = 26,
pages = "34409--34418",
month = jul,
year = 2024,
keywords = "crystallinity; interfaces; molecular dynamics; nanoformulations;
polymers; surfactants",
language = "en"
language = "en",
pdf = {Controlling Size, Defectiveness, and Fluorescence in Nanoparticle UiO-66.pdf},
preview = {chemmat.gif}
}

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