Acidity constant and DFT-based modelling of pH-responsive alendronate loading and releasing on propylamine modified silica surface

2020 ◽  
Author(s):  
Khalid Ahmed ◽  
Shaukatali Inamdar ◽  
Nashiour Rohman ◽  
Adam Skelton
Keyword(s):  
Density Functional ◽  
Silica Surface ◽  
Mesoporous Silica Nanoparticles ◽  
Drug Loading ◽  
Acidity Constant ◽  
Ph Responsive ◽  
Modified Silica ◽  
Functional Theory ◽  
Ph Dependent ◽  
Computational Methodology

A computational methodology that couples the acidity (Ka) and density functional theory (DFT) calculations has been developed to explain the pH-dependent drug loading and releasing by mesoporous silica nanoparticles. The...

scholarly journals Core-Shell Structure Design of Hollow Mesoporous Silica Nanospheres Based on Thermo-Sensitive PNIPAM and pH-Responsive Catechol-Fe3+ Complex

Polymers ◽  
2019 ◽  
Vol 11 (11) ◽  
pp. 1832 ◽  
Author(s):  
Weili Peng ◽  
Zeping Zhang ◽  
Minzhi Rong ◽  
Mingqiu Zhang
Keyword(s):  
Mesoporous Silica ◽  
Mesoporous Silica Nanoparticles ◽  
Drug Loading ◽  
Structure Design ◽  
Raw 264.7 Cells ◽  
Core Shell ◽  
Loading Capacity ◽  
Ph Responsive ◽  
Hierarchical Porous ◽  
Hollow Mesoporous Silica

A kind of core-shell hybrid nanoparticle comprised of a hollow mesoporous silica nanoparticles (HMS) core and a copolymer shell bearing N-(3,4-dihydroxyphenethyl) methacrylamide (DMA) and N-isopropylacrylamide (NIPAM) as responsive moieties was prepared. Moreover, the factors that could impact the surface morphology and hierarchical porous structure were discussed. In the presence of Fe3+, catechol-Fe3+ complexes were formed to achieve pH-responsive polymer shell, combining with thermal-sensitiveness of poly(N-isopropylacrylamide). Doxorubicin (DOX) was applied as a model drug and the behaviors of its loading/release behaviors were investigated to prove the idea. The results exhibited a significant drug loading capacity of 8.6% and embed efficiency of 94.6% under 1 mg ml–1 DOX/PBS solution. In fact, the loading capacity of drug can be easily improved to as high as 28.0% by increasing the DOX concentration. The vitro cytotoxicity assay also indicated that the as-prepared nanoparticles have no significant cytotoxicity on RAW 264.7 cells. The in vitro experiment showed that the cumulative release of DOX was obviously dependent on the temperature and pH values. This pH/temperature-sensitive hollow mesoporous silica nanosphere is expected to have potential applications in controlled drug release.

Adsorption of catechol on a wet silica surface: density functional theory study

2011 ◽  
Vol 130 (2-3) ◽  
pp. 333-339 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Xingfa Gao ◽  
Shigeru Nagase ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Surface Density ◽  
Density Functional ◽  
Silica Surface ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study on the underwater adhesion of catechol onto a graphite surface

2021 ◽  
Author(s):  
Ramesh Kumar Chitumalla ◽  
Kiduk Kim ◽  
Xingfa Gao ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Silica Surface ◽  
Graphite Surface ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Wet Adhesion ◽  
Underwater Adhesion ◽  
Dft Simulations ◽  
Periodic Dft

By employing periodic-DFT simulations, we unveil that the wet adhesion of mussels onto a hydrophobic graphite surface is significantly strong and is comparable with that on a hydrophilic silica surface.

scholarly journals Understanding the origins of metal–organic framework/polymer compatibility

2018 ◽  
Vol 9 (2) ◽  
pp. 315-324 ◽  
Author(s):  
R. Semino ◽  
J. C. Moreton ◽  
N. A. Ramsahye ◽  
S. M. Cohen ◽  
G. Maurin
Keyword(s):  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Interfacial Structures ◽  
Metal Organic ◽  
Polymer Compatibility ◽  
Computational Methodology ◽  
Dynamics Simulations

The microscopic interfacial structures for a series of metal–organic frameworks (MOFs)/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations.

scholarly journals A pH-responsive mesoporous silica nanoparticles-based drug delivery system with controlled release of andrographolide for OA treatment

2021 ◽  
Vol 8 (4) ◽  
Author(s):  
Mingwei He ◽  
Zainen Qin ◽  
Xiaonan Liang ◽  
Xixi He ◽  
Bikang Zhu ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Mesoporous Silica ◽  
Silica Nanoparticles ◽  
Drug Delivery System ◽  
Delivery System ◽  
Mesoporous Silica Nanoparticles ◽  
Cruciate Ligament ◽  
Drug Loading ◽  
Inflammatory Factors ◽  
Ph Responsive

Abstract Andrographolide (AG) has favorable anti-inflammatory and antioxidative capacity. However, it has low bioavailability due to high lipophilicity and can be easily cleared by the synovial fluid after intra-articular injection, leading to low therapeutic efficiency in osteoarthritis (OA). Herein, we designed a nano-sized pH-responsive drug delivery system (DDS) for OA treatment by using modified mesoporous silica nanoparticles (MSNs) with pH-responsive polyacrylic acid (PAA) for loading of AG to form AG@MSNs-PAA nanoplatform. The nanoparticles have uniform size (∼120 nm), high drug loading efficiency (22.38 ± 0.71%) and pH-responsive properties, beneficial to sustained release in OA environment. Compared with AG, AG@MSNs-PAA showed enhanced antiarthritic efficacy and chondro-protective capacity based on IL-1β-stimulated chondrocytes and anterior cruciate ligament transection-induced rat OA model, as demonstrated by lower expression of inflammatory factors and better prevention of proteoglycan loss. Therefore, the AG@MSNs-PAA nanoplatform may be developed as a promising OA-specific and on-demand DDS.

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