Promote potential applications of nanoparticles as respiratory drug carrier: insights from molecular dynamics simulations

Understanding the interactions between nanoparticles and pulmonary surfactant can help promote the nanoparticle-based respiratory drug carrier systems.

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Development of a New Sr-O Parameterization to Describe the Influence of SrO on Iron-Phosphate Glass Structural Properties Using Molecular Dynamics Simulations

Materials ◽

10.3390/ma14154326 ◽

2021 ◽

Vol 14 (15) ◽

pp. 4326

Author(s):

Pawel Goj ◽

Aleksandra Wajda ◽

Pawel Stoch

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Interatomic Potential ◽

Glass Structure ◽

Ion Pairs ◽

Glass Network ◽

Iron Phosphate ◽

Phosphate Glasses ◽

Potential Applications ◽

Dynamics Simulations

Iron-phosphate glasses, due to their properties, have many potential applications. One of the most promising seems to be nuclear waste immobilization. Radioactive 90Sr isotope is the main short-lived product of fission and, due to its high solubility, it can enter groundwater and pose a threat to the environment. On the other hand, Sr is an important element in hard tissue metabolic processes, and phosphate glasses containing Sr are considered bioactive. This study investigated the effect of SrO addition on a glass structure of nominal 30Fe2O3-70P2O5 chemical composition using classical molecular dynamics simulations. To describe the interaction between Sr-O ion pairs, new interatomic potential parameters of the Buckingham-type were developed and tested for crystalline compounds. The short-range structure of the simulated glasses is presented and is in agreement with previous experimental and theoretical studies. The simulations showed that an increase in SrO content in the glass led to phosphate network depolymerization. Analysis demonstrated that the non-network oxygen did not take part in the phosphate network depolymerization. Furthermore, strontium aggregation in the glass structure was observed to lead to the non-homogeneity of the glass network. It was demonstrated that Sr ions prefer to locate near to Fe(II), which may induce crystallization of strontium phosphates with divalent iron.

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Transport of nanoparticles across pulmonary surfactant monolayer: a molecular dynamics study

Physical Chemistry Chemical Physics ◽

10.1039/c7cp02548c ◽

2017 ◽

Vol 19 (27) ◽

pp. 17568-17576 ◽

Cited By ~ 15

Author(s):

Yan Xu ◽

Li Deng ◽

Hao Ren ◽

Xianren Zhang ◽

Fang Huang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Target Cell ◽

Pulmonary Surfactant ◽

Cell Membranes ◽

Dynamics Simulations

Three types of nanoparticles, including hydrophobic nanoparticles, hydrophilic nanoparticles, and hydrophilic nanoparticles coated with lipids, were found by our molecular dynamics simulations to be transported across the pulmonary surfactant monolayer, but via different pathways, which affect their subsequent interactions with target cell membranes.

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Biguanide Pharmaceutical Formulations and the Applications of Bile Acid-Based Nano Delivery in Chronic Medical Conditions

International Journal of Molecular Sciences ◽

10.3390/ijms23020836 ◽

2022 ◽

Vol 23 (2) ◽

pp. 836

Author(s):

Melissa Jones ◽

Corina Mihaela Ionescu ◽

Daniel Walker ◽

Susbin Raj Wagle ◽

Bozica Kovacevic ◽

...

Keyword(s):

Oral Delivery ◽

Drug Carrier ◽

Pharmaceutical Formulations ◽

Oral Route ◽

Chronic Medical Conditions ◽

Potential Applications ◽

Novel Drug ◽

Carrier Systems ◽

Drug Carrier Systems

Biguanides, particularly the widely prescribed drug metformin, have been marketed for many decades and have well-established absorption profiles. They are commonly administered via the oral route and, despite variation in oral uptake, remain commonly prescribed for diabetes mellitus, typically type 2. Studies over the last decade have focused on the design and development of advanced oral delivery dosage forms using bio nano technologies and novel drug carrier systems. Such studies have demonstrated significantly enhanced delivery and safety of biguanides using nanocapsules. Enhanced delivery and safety have widened the potential applications of biguanides not only in diabetes but also in other disorders. Hence, this review aimed to explore biguanides’ pharmacokinetics, pharmacodynamics, and pharmaceutical applications in diabetes, as well as in other disorders.

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The role of nanoparticle shape in translocation across the pulmonary surfactant layer revealed by molecular dynamics simulations

Environmental Science Nano ◽

10.1039/c8en00521d ◽

2018 ◽

Vol 5 (8) ◽

pp. 1921-1932 ◽

Cited By ~ 7

Author(s):

Zhen Luo ◽

Shixin Li ◽

Yan Xu ◽

Zengshuai Yan ◽

Fang Huang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Pulmonary Surfactant ◽

Dominant Role ◽

Nanoparticle Shape ◽

Dynamics Simulations

We report using molecular dynamics simulations that the shape plays a dominant role in inhaled nanoparticle translocation through the pulmonary surfactant layer.

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