scholarly journals Molecular Dynamics Simulations to Study Drug Delivery Systems

2018 ◽  
Author(s):  
Juan M.R. Albano ◽  
Eneida de Paula ◽  
Monica Pickholz
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Drug Delivery Systems ◽  
Study Drug ◽  
Delivery Systems ◽  
Dynamics Simulations

Structure and dynamics of gold nanoparticles decorated with chitosan–gentamicin conjugates: ReaxFF molecular dynamics simulations to disclose drug delivery

2019 ◽  
Vol 21 (24) ◽  
pp. 13099-13108 ◽  
Author(s):  
Susanna Monti ◽  
Jiya Jose ◽  
Athira Sahajan ◽  
Nandakumar Kalarikkal ◽  
Sabu Thomas
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Gold Nanoparticles ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Functionalized Gold Nanoparticles ◽  
Structure And Dynamics ◽  
Antibiotic Drug ◽  
Dynamics Simulations

Functionalized gold nanoparticles for antibiotic drug delivery: from the nanoscale to the atomic scale.

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.

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.

scholarly journals Fmoc-PEG Coated Single-Wall Carbon Nanotube Carriers by Non-covalent Functionalization: An Experimental and Molecular Dynamics Study

2021 ◽  
Vol 9 ◽  
Author(s):  
Yesim Yeniyurt ◽  
Sila Kilic ◽  
Ö. Zeynep Güner-Yılmaz ◽  
Serdar Bozoglu ◽  
Mehdi Meran ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Amino Acid ◽  
Drug Delivery Systems ◽  
Delivery Systems ◽  
Great Promise ◽  
Single Walled Carbon ◽  
Vis Spectroscopy ◽  
Two Samples

Due to their structural characteristics at the nanoscale level, single-walled carbon nanotubes (SWNTs), hold great promise for applications in biomedicine such as drug delivery systems. Herein, a novel single-walled carbon nanotube (SWNT)-based drug delivery system was developed by conjugation of various Fmoc-amino acid bearing polyethylene glycol (PEG) chains (Mw = 2,000, 5,000, and 12,000). In the first step, full-atom molecular dynamics simulations (MD) were performed to identify the most suitable Fmoc-amino acid for an effective surface coating of SWNT. Fmoc-glycine, Fmoc-tryptophan, and Fmoc-cysteine were selected to attach to the PEG polymer. Here, Fmoc-cysteine and -tryptophan had better average interaction energies with SWNT with a high number of aromatic groups, while Fmoc-glycine provided a non-aromatic control. In the experimental studies, non-covalent modification of SWNTs was achieved by Fmoc-amino acid-bearing PEG chains. The remarkably high amount of Fmoc-glycine-PEG, Fmoc-tryptophan-PEG, and Fmoc-cysteine-PEG complexes adsorbed onto the SWNT surface, as was assessed via thermogravimetric and UV-vis spectroscopy analyses. Furthermore, Fmoc-cysteine-PEG5000 and Fmoc-cysteine-PEG12000 complexes displayed longer suspension time in deionized water, up to 1 and 5 week, respectively, underlying the ability of these surfactants to effectively disperse SWNTs in an aqueous environment. In vitro cell viability assays on human dermal fibroblast cells also showed the low cytotoxicity of these two samples, even at high concentrations. In conclusion, synthesized nanocarriers have a great potential for drug delivery systems, with high loading capacity, and excellent complex stability in water critical for biocompatibility.

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