scholarly journals Arginine-, d-arginine-vasopressin, and their inverso analogues in micellar and liposomic models of cell membrane: CD, NMR, and molecular dynamics studies

2015 ◽  
Vol 44 (8) ◽  
pp. 727-743 ◽  
Author(s):  
Emilia A. Lubecka ◽  
Emilia Sikorska ◽  
Dariusz Sobolewski ◽  
Adam Prahl ◽  
Jiřina Slaninová ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane ◽  
Arginine Vasopressin

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.

Cellular Injection Using Carbon Nanotube: A Molecular Dynamics Study

NANO ◽  
2015 ◽  
Vol 10 (02) ◽  
pp. 1550025 ◽  
Author(s):  
Seyed Hanif Mahboobi ◽  
Alireza Taheri ◽  
Hossein Nejat Pishkenari ◽  
Ali Meghdari ◽  
Mahya Hemmat
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Cell Membrane ◽  
Minimally Invasive ◽  
Lipid Bilayer ◽  
Membrane Structure ◽  
Md Simulations ◽  
Injection Process ◽  
Drug And Gene Delivery

Determination of an injection condition which is minimally invasive to the cell membrane is of great importance in drug and gene delivery. For this purpose, a series of molecular dynamics (MD) simulations are conducted to study the penetration of a carbon nanotube (CNT) into a pure POPC cell membrane under various injection velocities, CNT tilt angles and chirality parameters. The simulations are nonequilibrium and all-atom. The force and stress exerted on the nanotube, deformation of the lipid bilayer, and strain of the CNT atoms are inspected during the simulations. We found that a lower nanotube velocity results in successfully entering the membrane with minimum disruption in the CNT and the lipid bilayer, and CNT's chirality distinctly affects the results. Moreover, it is shown that the tilt angle of the CNT influences the nanotube's buckling and may result in destroying the membrane structure during the injection process.

Cell membrane molecular dynamics under a NIR focused laser

2019 ◽  
Author(s):  
Remy Avila ◽  
Elisa Tamariz ◽  
Norma Medina-Villalobos ◽  
Jordi Andilla ◽  
Maria Marsal ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane

Cell membrane lipid molecular dynamics in a solenoid versus a magnetically shielded room

1998 ◽  
Vol 19 (2) ◽  
pp. 107-111 ◽  
Author(s):  
P. Volpe ◽  
T. Parasassi ◽  
C. Esposito ◽  
G. Ravagnan ◽  
A. M. Giusti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cell Membrane ◽  
Membrane Lipid ◽  
Magnetically Shielded Room

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 Construction of the Small Intestine Epithelial Cell Model Based on Molecular Dynamics Simulation and Preliminary Exploration of Drug Intestinal Absorption Prediction

2021 ◽  
Author(s):  
Yanshuang Shi ◽  
Menke Sheng ◽  
Qingsong Qu ◽  
Yuyao Liao ◽  
Lijng Lv ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Epithelial Cell ◽  
Cell Membrane ◽  
Intestinal Epithelial Cell ◽  
Dynamics Simulation ◽  
Intestinal Epithelial ◽  
Free Diffusion ◽  
Small Intestinal

Abstract In this study, molecular dynamics simulation was applied to the construction of small intestinal epithelial cell membrane and prediction of drug absorption. First, we constructed a system of a small intestinal epithelial cell membrane that was close to the real proportion and investigated the effects of temperature, water layer thickness, and ionic strength on membrane properties to optimize environmental parameters. Next, three drugs with different absorptivity, including Ephedrine (EPH), Quercetin (QUE), and Baicalin (BAI), were selected as model drugs to study the ability of drugs through the membrane by the free diffusion and umbrella sampling simulation, and the drug permeation ability was characterized by the free diffusion coefficient D and free energy barrier (△G) in the processes. The results showed that the free diffusion coefficient D’ and △G’ orders of the three drugs were consistent with the classical experimental absorption order, indicating that these two parameters could be used to jointly characterize the membrane permeability of the drugs.

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