Molecular dynamics simulations of the interactions of charge-neutral PAMAM dendrimers with pulmonary surfactant

Soft Matter ◽  
2011 ◽  
Vol 7 (8) ◽  
pp. 3882 ◽  
Author(s):  
Xubo Lin ◽  
Yang Li ◽  
Ning Gu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pulmonary Surfactant ◽  
Pamam Dendrimers ◽  
Dynamics Simulations

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

2017 ◽  
Vol 19 (27) ◽  
pp. 17568-17576 ◽  
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.

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

2018 ◽  
Vol 5 (8) ◽  
pp. 1921-1932 ◽  
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.

Polyamidoamine-based nanovector for the efficient delivery of methotrexate to U87 glioma cells

Nanomedicine ◽  
2020 ◽  
Author(s):  
Natalia Ortiz ◽  
Pilar A Vásquez ◽  
Felipe Vidal ◽  
Carola F Díaz ◽  
José L Guzmán ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hippocampal Neurons ◽  
Glioma Cells ◽  
Pamam Dendrimers ◽  
Free Drug ◽  
Drug Uptake ◽  
Fourth Generation ◽  
Efficient Delivery ◽  
Dynamics Simulations

The purpose of this study was to design a polyamidoamine (PAMAM)-based nanovector for the efficient delivery of methotrexate to U87 glioma cells. To this end, 0–100% acetylated PAMAM dendrimers of the fourth generation were synthesized and evaluated using drug encapsulation measurements, molecular dynamics simulations, neurotoxicity assays and neuronal internalization experiments. The best system was tested as a nanovector for methotrexate delivery to U87 glioma cells. The authors found that 25% acetylated PAMAM dendrimers of the fourth-generation combine low intrinsic toxicity, large drug complexation capacity and efficient internalization into hippocampal neurons. Nanovector complexation enhances the cytotoxic response of methotrexate against U87 glioma cells compared with free drug solutions. In conclusion, 25% acetylated PAMAM dendrimers of the fourth-generation increase drug uptake by glioma cells and thereby act as efficient nanovectors for methotrexate delivery.

Role of Lipid Coating in the Transport of Nanodroplets across the Pulmonary Surfactant Layer Revealed by Molecular Dynamics Simulations

Langmuir ◽  
2018 ◽  
Vol 34 (30) ◽  
pp. 9054-9063 ◽  
Author(s):  
Yan Xu ◽  
Shixin Li ◽  
Zhen Luo ◽  
Hao Ren ◽  
Xianren Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pulmonary Surfactant ◽  
Dynamics Simulations

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

Nanoscale ◽  
2014 ◽  
Vol 6 (5) ◽  
pp. 2759-2767 ◽  
Author(s):  
Xubo Lin ◽  
Tingting Bai ◽  
Yi Y. Zuo ◽  
Ning Gu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pulmonary Surfactant ◽  
Drug Carrier ◽  
Potential Applications ◽  
Dynamics Simulations ◽  
Carrier Systems ◽  
Drug Carrier Systems

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

scholarly journals Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers

ACS Omega ◽  
2018 ◽  
Vol 3 (2) ◽  
pp. 2001-2009 ◽  
Author(s):  
Pedro B. P. S. Reis ◽  
Diogo Vila-Viçosa ◽  
Sara R. R. Campos ◽  
António M. Baptista ◽  
Miguel Machuqueiro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pamam Dendrimers ◽  
Constant Ph ◽  
Dynamics Simulations ◽  
Constant Ph Molecular Dynamics

scholarly journals Molecular dynamics simulations in drug delivery research: Calcium chelation of G3.5 PAMAM dendrimers

2016 ◽  
Vol 2 (1) ◽  
pp. 1229830 ◽  
Author(s):  
David E. Jones ◽  
Albert M. Lund ◽  
Hamidreza Ghandehari ◽  
Julio C. Facelli ◽  
Jacob Kongsted
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pamam Dendrimers ◽  
Calcium Chelation ◽  
Dynamics Simulations
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