Characterization of Interactions between Curcumin and Different Types of Lipid Bilayers by Molecular Dynamics Simulation

Lyu, Yuan; Xiang, Ning; Mondal, Jagannath; Zhu, Xiao; Narsimhan, Ganesan

doi:10.1021/acs.jpcb.7b10566

Cited by 53 publications

(66 citation statements)

References 106 publications

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“…We have previously demonstrated in an in-vitro acellular assay that the antioxidant capacity of curcumin-loaded liposomes was very close to that of free curcumin in ethanol [24]. This outcome seems compatible with simulations conducted on model lipid bilayers, which found curcumin stay just below the surface of the lipid bilayer with parallel orientation, close to the interface of lipid head and lipid tail [42]. This particular orientation of the molecule could make curcumin active moieties accessible to free radicals even when embedded into liposomes.…”

Section: Anti-oxidant Activity Of Liposomessupporting

confidence: 85%

Eudragit S100 Entrapped Liposome for Curcumin Delivery: Anti-Oxidative Effect in Caco-2 Cells

et al. 2020

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Curcumin is a natural polyphenol with strong antioxidant activity. However, this molecule shows a very poor bioavailability, instability, and rapid metabolism in vivo. In this work curcumin was loaded in Eudragit-coated liposomes to create a gastroresistant carrier, able to protect its load from degradation and free it at the site of absorption in the colon region. Small unilamellar vesicles were prepared and coated with Eudragit by a pH-driven method. The physico-chemical properties of the prepared systems were assessed by light scattering, transmission electron microscopy, infrared spectroscopy, and differential scanning calorimetry. The uptake of vesicles by Caco-2 cells and the anti-oxidant activity in cells were evaluated. The produced vesicles showed dimensions of about forty nanometers that after covering with Eudragit resulted to have micrometric dimensions at acid pH. The experiments showed that at pH > 7.0 the polymeric coating dissolves, releasing the nanometric liposomes and allowing them to enter Caco-2 cells. Delivered curcumin loaded vesicles were then able to decrease significantly ROS levels as induced by H2O2 in Caco-2 cells. The proposed work showed the possibility of realizing effective gastroresistant curcumin liposome formulations for the delivery of antioxidant molecules to Caco-2 cells, potentially applicable to the treatment of pathological conditions related to intestinal oxidative stress.

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Section: Anti-oxidant Activity Of Liposomessupporting

confidence: 85%

Eudragit S100 Entrapped Liposome for Curcumin Delivery: Anti-Oxidative Effect in Caco-2 Cells

et al. 2020

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“…By comparing the present S CD with results of pure DOPC bilayers, we find a good agreement with results provided in Refs. 23,24 in all cases.…”

Section: Resultsmentioning

confidence: 78%

Long-lasting salt bridges provide the anchoring mechanism of oncogenic KRas-4B proteins at cell membranes

Martı́

2020

Preprint

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Ras is a family of related proteins participating in all animal cell lineages and organs which work as GDP-GTP binary switches and regulate cytoplasmic signalling networks able to control several cellular processes, playing an essential role in signal transduction pathways involved in cell growth, differentiation and survival. In this work, a G12D mutated farnesylated GTP bound KRas-4B protein has been simulated at the interface of a DOPC/DOPS/cholesterol model anionic cell membrane at the all-atom level. A specific long-lasting salt bridge connection between farnesyl and the hypervariable region of the protein has been identified as the main mechanism responsible of the binding of oncogenic farnesylated KRas-4B to the cell membrane, since this particular bond is absent in both wild-type and oncogenic methylated species of KRas-4B. This finding may lead to a deeper understanding of the mechanisms of protein binding and eventual growing and spreading inside cell membranes. From free energy landscapes obtained by well-tempered metadynamics simulations, we have characterised local and global minima of KRas-4B binding and revealed the main pathways between anchored and released states.

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“…Lipid heads are usually distributed on the membrane surface due to their hydrophilic properties that are reflected by two symmetric distributions of −2.5-−1.2 nm and 1.2-2.5 nm [61]. In our analysis, membrane deformation results in the bending of lipid heads inwards towards the center of the lipid bilayer ( Figure 8H,I, top right: green arrow).…”

Section: B18 Forms Transmembrane Poresmentioning

confidence: 65%

“…Molecular Dynamics (MD) Simulation: The system set up for MD simulations was previously described [59,61,77]. Briefly, the initial structures of two different systems for the MD simulations were constructed using the CHARMM-GUI tool [43,78].…”

Section: Methodsmentioning

confidence: 99%

“…For peptide•membrane simulation, a single peptide was initially placed either atop or inside the lipid bilayer (peptide/lipid ratio = 1/128), or a bundle of four peptides was initially placed inside the lipid bilayer (peptide/lipid ratio = 4/128) with most of the hydrophilic residues facing inwards. All systems were simulated using the TIP3P water model in the presence of 0.15 M KCl, and the final system was neutral in charge [61]. The simulation input was prepared under periodic boundary conditions (PBC) with the Particle mesh Ewald (PME) method [49].…”

Section: Methodsmentioning

confidence: 99%

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Development and Characterization of the Shortest Anti-Adhesion Peptide Analogue of B49Mod1

2020

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Inhibition of cancer cell adhesion is an effective approach to killing adherent cancer cells. B49 and its analog B49Mod1 peptides, derived from the extracellular domain (ECD) of bone marrow stromal antigen 2 (BST-2), display anti-adhesion activity on breast cancer cells. However, the minimal sequence required for this anti-adhesion activity is unknown. Here, we further characterized the anti-adhesion activity of B49Mod1. We show that the anti-adhesion activity of B49Mod1 may require cysteine-linked disulfide bond and that the peptide is susceptible to proteolytic deactivation. Using structure-activity relationship studies, we identified an 18-Mer sequence (B18) as the minimal peptide sequence mediating the anti-adhesion activity of B49Mod1. Atomistic molecular dynamic (MD) simulations reveal that B18 forms a stable complex with the ECD of BST-2 in aqueous solution. MD simulations further reveal that B18 may cause membrane defects that facilitates peptide translocation across the bilayer. Placement of four B18 chains as a transmembrane bundle results in water channel formation, indicating that B18 may impair membrane integrity and form pores. We hereby identify B18 as the minimal peptide sequence required for the anti-adhesion activity of B49Mod1 and provide atomistic insight into the interaction of B18 with BST-2 and the cell membrane.

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Characterization of Interactions between Curcumin and Different Types of Lipid Bilayers by Molecular Dynamics Simulation

Cited by 53 publications

References 106 publications

Eudragit S100 Entrapped Liposome for Curcumin Delivery: Anti-Oxidative Effect in Caco-2 Cells

Eudragit S100 Entrapped Liposome for Curcumin Delivery: Anti-Oxidative Effect in Caco-2 Cells

Long-lasting salt bridges provide the anchoring mechanism of oncogenic KRas-4B proteins at cell membranes

Development and Characterization of the Shortest Anti-Adhesion Peptide Analogue of B49Mod1

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