Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

2016 ◽  
Vol 4 (46) ◽  
pp. 7441-7451 ◽  
Author(s):  
Mina Mahdavi ◽  
Farzin Rahmani ◽  
Sasan Nouranian
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Molecular Simulation ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Drug Adsorption ◽  
Ph Dependent

We investigated the pH-dependent energetics and mechanisms of doxorubicin (DOX) drug adsorption on graphene oxide nanocarriers using molecular dynamics simulation.

Understanding the pH-Dependent Behavior of Graphene Oxide Aqueous Solutions: A Comparative Experimental and Molecular Dynamics Simulation Study

Langmuir ◽  
2011 ◽  
Vol 28 (1) ◽  
pp. 235-241 ◽  
Author(s):  
Chih-Jen Shih ◽  
Shangchao Lin ◽  
Richa Sharma ◽  
Michael S. Strano ◽  
Daniel Blankschtein
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dependent Behavior ◽  
Ph Dependent

scholarly journals Molecular Dynamics Simulation of siRNA Encapsulated in Carbon Nanotube

2021 ◽  
Author(s):  
Mehran Vaezi ◽  
Ahmad Movahedpour ◽  
Mortaza Taheri-Anganeh ◽  
Mehrdad Ameri
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Drug Delivery Systems ◽  
Sirna Delivery ◽  
Delivery Systems ◽  
Dynamics Simulation ◽  
Target Cells ◽  
Interfering Rna ◽  
The Impact

Abstract We investigated the encapsulation of small interfering RNA (siRNA) in carbon nanotube (CNT) using molecular dynamics simulation. siRNAs can be used to silence specific genes effectively if they remain intact while they are delivered to their target cells. Along with the various drug delivery systems designed for this purpose, CNTs are a promising one. Based on their shape, siRNA can encapsulate inside CNTs and protect them from degradation. However, several factors can affect siRNA encapsulation inside CNTs including temperature and CNT diameter. Herein, we conducted a simulation study to evaluate the impact of these factors in the placement of siRNA. Our results can be considered in designing further experimental siRNA delivery systems using carbon nanotubes.

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