Structural Characteristics of Homogeneous Hydrophobic Ionic Liquid–HNO3–H2O Ternary System: Experimental Studies and Molecular Dynamics Simulations

2016 ◽  
Vol 120 (23) ◽  
pp. 5194-5202 ◽  
Author(s):  
Jing Fu ◽  
Y. Isaac Yang ◽  
Jun Zhang ◽  
Qingde Chen ◽  
Xinghai Shen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ternary System ◽  
Molecular Dynamics Simulations ◽  
Structural Characteristics ◽  
Experimental Studies ◽  
Hydrophobic Ionic Liquid ◽  
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 Nanoformulation-by-design: an experimental and molecular dynamics study for polymer coated drug nanoparticles

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19521-19533 ◽  
Author(s):  
Ioanna Danai Styliari ◽  
Vincenzo Taresco ◽  
Andrew Theophilus ◽  
Cameron Alexander ◽  
Martin Garnett ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Experimental Studies ◽  
High Drug ◽  
Nanoparticle Formation ◽  
Polymer Nanoparticle ◽  
Drug Nanoparticles ◽  
Dynamics Simulations

Experimental studies of drug–polymer nanoparticle formation combined with molecular dynamics simulations provide atomistic explanations for the high drug loadings obtained.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (18) ◽  
pp. 13075-13083 ◽  
Author(s):  
Yasuyuki Yokota ◽  
Hiroo Miyamoto ◽  
Akihito Imanishi ◽  
Jun Takeya ◽  
Kouji Inagaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Dynamic Properties ◽  
Semiconductor Interfaces ◽  
Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

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