Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F20%3A10415114" target="_blank" >RIV/00216208:11320/20:10415114 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=pYACjgLRmz" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=pYACjgLRmz</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.clay.2020.105560" target="_blank" >10.1016/j.clay.2020.105560</a>
Alternative languages
Result language
angličtina
Original language name
Structural arrangement and properties of layered double hydroxide drug nanocarrier intercalated by sulindac and mefenamic acid solved by molecular simulation methods
Original language description
Molecular simulation methods were used for solving crystal structures and interlayer arrangements of layered double hydroxides intercalated with sulindac and mefenamic acid in its anionic form. Layered double hydroxides are used as biocompatible drug nanocarriers but the arrangement of intercalated species is not generally known. Calculated models showed that sulindac anions resp. mefenamic acid anions are anchored to layered double hydroxide layers by COO- groups with average space angle between drug anion and LDH surface of 56 degrees +/- 12 degrees resp. 14 degrees +/- 8 degrees, therefore both drug anions form so called bilayer arrangement in interlayer galleries. The sulfo groups on the opposite side of sulindac anion partially overlap each other in the middle of the interlayer, which is shown by the atomic density profiles. Bilayer arrangement of mefenamic acid anions is more strictly divided into two independent layers of drug anions. In both cases the water molecules together with Cl- anions are absorbed on layered double hydroxide surface. Calculated X-ray diffraction patterns reached good agreement with experimental ones and validated the resultant calculated models. Free volume analysis via Connolly surfaces method was employed in order to connect the structural properties of intercalates with the complexity of drug release process, thus the free volumes of the both intercalates were calculated and compared.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Clay Science
ISSN
0169-1317
e-ISSN
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Volume of the periodical
189
Issue of the periodical within the volume
May 2020
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
105560
UT code for WoS article
000529327300004
EID of the result in the Scopus database
2-s2.0-85082174988