Molecular Dynamics Simulations of the Silica–Cell Membrane Interaction: Insights on Biomineralization and Nanotoxicity

2018 ◽  
Vol 122 (37) ◽  
pp. 21330-21343 ◽  
Author(s):  
Massimo Delle Piane ◽  
Sebastian Potthoff ◽  
C. Jeffrey Brinker ◽  
Lucio Colombi Ciacchi
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Membrane Interaction ◽  
Silica Cell ◽  
Dynamics Simulations

scholarly journals Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Renu Wadhwa ◽  
Neetu Singh Yadav ◽  
Shashank P. Katiyar ◽  
Tomoko Yaguchi ◽  
Chohee Lee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Experimental Studies ◽  
Bilayer Membrane ◽  
Withaferin A ◽  
Head Group ◽  
Polar Head Group ◽  
Natural Drugs ◽  
Dynamics Simulations

AbstractPoor bioavailability due to the inability to cross the cell membrane is one of the major reasons for the failure of a drug in clinical trials. We have used molecular dynamics simulations to predict the membrane permeability of natural drugs—withanolides (withaferin-A and withanone) that have similar structures but remarkably differ in their cytotoxicity. We found that whereas withaferin-A, could proficiently transverse through the model membrane, withanone showed weak permeability. The free energy profiles for the interaction of withanolides with the model bilayer membrane revealed that whereas the polar head group of the membrane caused high resistance for the passage of withanone, the interior of the membrane behaves similarly for both withanolides. The solvation analysis further revealed that the high solvation of terminal O5 oxygen of withaferin-A was the major driving force for its high permeability; it interacted with the phosphate group of the membrane that led to its smooth passage across the bilayer. The computational predictions were tested by raising and recruiting unique antibodies that react to withaferin-A and withanone. The time-lapsed analyses of control and treated cells demonstrated higher permeation of withaferin-A as compared to withanone. The concurrence between the computation and experimental results thus re-emphasised the use of computational methods for predicting permeability and hence bioavailability of natural drug compounds in the drug development process.

scholarly journals The interaction of supramolecular anticancer drug amphiphiles with phospholipid membranes

2021 ◽  
Author(s):  
Phu K. Tang ◽  
Anjela Manandhar ◽  
William Hu ◽  
Myungshim Kang ◽  
Sharon M. Loverde
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anticancer Drug ◽  
Phospholipid Membranes ◽  
Delivery Vehicle ◽  
Membrane Interaction ◽  
Drug Delivery Vehicle ◽  
Probe Drug ◽  
Dynamics Simulations

Molecular dynamics simulations probe drug delivery vehicle-membrane interaction.

scholarly journals Dry and Wet Molecular Dynamics Simulations of Nafion® Polymer Electrolyte Fuel Cell Membrane

2007 ◽  
Vol 1 (4) ◽  
pp. 556-563
Author(s):  
Janchai YANA ◽  
Vannajan Sanghiran LEE ◽  
Piyarat NIMMANPIPUG ◽  
Supaporn DOKMAISRIJAN ◽  
Suparerk AUKKARAVITTAYAPUN ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fuel Cell ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Polymer Electrolyte ◽  
Polymer Electrolyte Fuel Cell ◽  
Dynamics Simulations

pH-Dependent aggregation and pH-independent cell membrane adhesion of monolayer-protected mixed charged gold nanoparticles

Nanoscale ◽  
2019 ◽  
Vol 11 (15) ◽  
pp. 7371-7385 ◽  
Author(s):  
Zhiqiang Shen ◽  
William Baker ◽  
Huilin Ye ◽  
Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Gold Nanoparticles ◽  
Cell Membrane ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
Coarse Grained ◽  
Ph Responsive ◽  
Ph Dependent ◽  
Membrane Adhesion ◽  
Dynamics Simulations

We systematically study the aggregation of pH-responsive AuNPs and their interactions with model lipid bilayers by using Martini coarse-grained molecular dynamics simulations.

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