Effect of graphene oxide on the conformational transitions of amyloid beta peptide: A molecular dynamics simulation study

Baweja, Lokesh; Balamurugan, Kanagasabai; Subramanian, V.; Dhawan, Alok

doi:10.1016/j.jmgm.2015.07.007

Cited by 74 publications

(45 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We also monitored if the CTD-graphene interactions as the graphene inserts into the CTD-CTD interface affects the CTD secondary structure. Several recent studies have shown that protein-graphene interactions can lead to secondary structural changes [26]. For example, an HIV-1 regulatory protein undergoes α-helix to β-sheet structural changes upon graphene association [18].…”

Section: Resultsmentioning

confidence: 99%

“…Because of their mechanical stability, well-understood surface chemistry, and excellent optical and thermal properties, they are extensively studied for use in nanotechnology and are promising for a wide range of biomedical applications such as gene delivery, cellular imaging, and tumor therapy [17]. Many theoretical, experimental, and computational studies have explored the interaction of graphene sheets with cell membranes and proteins[18] [19] [20] [21] [22] [23] [24–26] [27, 28]. The molecular mechanism behind the antibacterial activity of graphene sheets on Escherichia coli was investigated with molecular dynamics (MD) simulations and experiments.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Graphene-VP40 interactions and potential disruption of the Ebola virus matrix filaments

Jeevan

Pokhrel

Bhattarai

et al. 2017

Biochemical and Biophysical Research Communications

View full text Add to dashboard Cite

Ebola virus infections cause hemorrhagic fever that often results in very high fatality rates. In addition to exploring vaccines, development of drugs is also essential for treating the disease and preventing the spread of the infection. The Ebola virus matrix protein VP40 exists in various conformational and oligomeric forms and is a potential pharmacological target for disrupting the virus life-cycle. Here we explored graphene-VP40 interactions using molecular dynamics simulations and graphene pelleting assays. We found that graphene sheets associate strongly with VP40 at various interfaces. We also found that the graphene is able to disrupt the C-terminal domain (CTD-CTD) interface of VP40 hexamers. This VP40 hexamer-hexamer interface is crucial in forming the Ebola viral matrix and disruption of this interface may provide a method to use graphene or similar nanoparticle based solutions as a disinfectant that can significantly reduce the spread of the disease and prevent an Ebola epidemic.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Graphene-VP40 interactions and potential disruption of the Ebola virus matrix filaments

Jeevan

Pokhrel

Bhattarai

et al. 2017

Biochemical and Biophysical Research Communications

View full text Add to dashboard Cite

show abstract

“…However, the electrostatic interactions are more pronounced on GO, whereas both van der Waals and electrostatic interactions play a major role in the adsorption of proteins on reduced GO. The increase in the van der Waals interaction on reduced graphene oxide is attributed to the increase in unfunctionalized regions on the surface [4].…”

Section: Non Covalent Interaction (Physical Adsorption)mentioning

confidence: 99%

Interaction of Graphene Oxide with Proteins and Applications of their Conjugates

2017

JNMR

View full text Add to dashboard Cite

Graphene oxide (GO) has abundant surface oxygen-containing groups such as epoxide, hydroxyl, and carboxylic groups; it can be prepared through the oxidative intercalation and exfoliation of graphite on a mass scale. Owing to the enriched surface functionalities, the GO is water-soluble and chemically versatile. The surface functional groups can also provide plenty of reaction sites for linking nanoparticles, proteins, enzymes, peptides, bacteria, cells, and nucleic acids through covalent and non-covalent binding. GO has been used as a matrix for protein immobilization in different biotechnological applications such as fluorescence-or electrochemical-based sensors, labeling and imaging, therapy, and targeted delivery. This paper reviews the main strategies for the assembly of proteins onto graphene oxide surface and their applications, especially in the biomedical area.

show abstract

“…Several experimental studies identified GO nanoparticles as potential inhibitors of fibril formation. [78,79] Despite some computational efforts, [80,81] the mechanisms of interactions of GO with biological milieu is not well understood. The lack of consistent parameters for modelling GO nanoparticles and the variation in oxidation of GO has commanded the need for improved characterisation of GO nanomaterials.…”

Section: Figmentioning

confidence: 99%

The Enigma of Amyloid Forming Proteins: Insights From Molecular Simulations

Todorova

Yarovsky

2019

Aust. J. Chem.

View full text Add to dashboard Cite

Molecular level insight into the interplay between protein sequence, structure, and conformational dynamics is crucial for the comprehensive understanding of protein folding, misfolding, and aggregation phenomena that are pertinent to the formation of amyloid fibrils implicated in several degenerative diseases. Computational modelling provides insight into protein behaviour at spatial and temporal resolution still largely outside the reach of experiments. Herein we present an account of our theoretical modelling research conducted in collaboration with several experimental groups where we explored the effects of local environment on the structure and aggregation propensity of several types of amyloidogenic peptides and proteins, including apolipoprotein C-II, insulin, amylin, and amyloid-b using a variety of computational approaches.

show abstract

Effect of graphene oxide on the conformational transitions of amyloid beta peptide: A molecular dynamics simulation study

Cited by 74 publications

References 50 publications

Graphene-VP40 interactions and potential disruption of the Ebola virus matrix filaments

Graphene-VP40 interactions and potential disruption of the Ebola virus matrix filaments

Interaction of Graphene Oxide with Proteins and Applications of their Conjugates

The Enigma of Amyloid Forming Proteins: Insights From Molecular Simulations

Contact Info

Product

Resources

About