Molecular Simulation of Protein-Surface Interactions

Latour, Robert A.

doi:10.1007/978-0-387-98161-1_4

Cited by 5 publications

(7 citation statements)

References 89 publications

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“…This was not the case with individually FN-or DCN-coated TPCU. Depending on the surface properties of the material and the interaction with other proteins, the conformation, orientation, and bioactivity of a protein can also be influenced [96][97][98]. With this in mind, one can assume that both DCN and FN in combination can have a different bioactivity [99].…”

Section: Discussionmentioning

confidence: 99%

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Fibronectin Adsorption on Electrospun Synthetic Vascular Grafts Attracts Endothelial Progenitor Cells and Promotes Endothelialization in Dynamic In Vitro Culture

Daum

Visser

Wild

et al. 2020

Cells

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Appropriate mechanical properties and fast endothelialization of synthetic grafts are key to ensure long-term functionality of implants. We used a newly developed biostable polyurethane elastomer (TPCU) to engineer electrospun vascular scaffolds with promising mechanical properties (E-modulus: 4.8 ± 0.6 MPa, burst pressure: 3326 ± 78 mmHg), which were biofunctionalized with fibronectin (FN) and decorin (DCN). Neither uncoated nor biofunctionalized TPCU scaffolds induced major adverse immune responses except for minor signs of polymorph nuclear cell activation. The in vivo endothelial progenitor cell homing potential of the biofunctionalized scaffolds was simulated in vitro by attracting endothelial colony-forming cells (ECFCs). Although DCN coating did attract ECFCs in combination with FN (FN + DCN), DCN-coated TPCU scaffolds showed a cell-repellent effect in the absence of FN. In a tissue-engineering approach, the electrospun and biofunctionalized tubular grafts were cultured with primary-isolated vascular endothelial cells in a custom-made bioreactor under dynamic conditions with the aim to engineer an advanced therapy medicinal product. Both FN and FN + DCN functionalization supported the formation of a confluent and functional endothelial layer.

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Section: Discussionmentioning

confidence: 99%

“…We have already discussed the hypothesis that DCN in interaction with FN may exhibit an altered bioactivity. This would explain why DCN, which was adsorbed on the TPCU scaffold surface, impacted ECs in combination with FN but did not without [96][97][98]. The reason for VEGFR2 upregulation can also be due to FN.…”

Section: Discussionmentioning

confidence: 99%

Fibronectin Adsorption on Electrospun Synthetic Vascular Grafts Attracts Endothelial Progenitor Cells and Promotes Endothelialization in Dynamic In Vitro Culture

Daum

Visser

Wild

et al. 2020

Cells

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“…The pH value decreased rapidly in about 2 min to around 10.5, which is attributed to the hydrolysis of APTES to form polysilicic acid as nuclei on the surface of templates 43 . In this pH range (pH = 11.4-10.5), predominant hydrogen bonding interaction between APTES and biological surface is anticipated 44,45 since the amine group in APTES is in its neutral form ( pKa = 10.6) 46 . It may also give a clue about why APTES-directed method can be applied to most biological systems.…”

Section: Resultsmentioning

confidence: 98%

Oxide formation on biological nanostructures via a structure-directing agent: towards an understanding of precise structural transcription

et al. 2012

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Biomimetic silica formation is strongly dependent on the presence of cationic amine groups which hydrolyze organosilicate precursors and bind to silicate oligomers. Since most biological species possess anionic surfaces, the dependence on amine groups limits utilization of biotemplates for fabricating materials with specific morphologies and pore structures. Here, we report a general aminopropyltriethoxysilane (APTES) directed method for preparing hollow silica with well-defined morphologies using varying biotemplates (proteins, viruses, flagella, bacteria and fungi). Control experiments, pH evolution measurements and 29Si NMR spectroscopic studies have revealed a mechanism of the assembly of APTES on bio-surfaces with subsequent nucleation and growth of silica. The APTES assembly and nuclei formation on bio-surfaces ensured precise transcription of the morphologies of biotemplates to the resulting silica. This method could be extended to the preparation of other oxides.

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“…Important functionalities can be obtained if the protein remains bioactive after adsorption (Utesch et al, 2011). The adsorption behavior of a protein depends on the interaction between the amino acids in a protein, the properties of the material surface and the conditions of the solution in which the material is solvated (Latour, 2009). Bone Morphogenetic Protein-2 (BMP-2) is an important protein involved in different cellular functions, such as differentiation and proliferation of osteoblasts, promoting bone formation and regeneration (Oliveira et al, 2011a;Beederman et al, 2013).…”

Section: Introductionmentioning

confidence: 99%

“…The design of biomaterials to attain favorable surface interaction with growth factors and nutrients is crucial for tissue engineering applications. Molecular Dynamics (MD) simulations are an effective method to understand the adsorption behavior of a protein, allowing an atomiclevel characterization of the conformational changes in a protein structure (Klepeis et al, 2009;Latour, 2009).…”

Section: Introductionmentioning

confidence: 99%

Adsorption Behavior of Bone Morphogenetic Protein-2 on a Graphite Substrate for Biomedical Applications

Marquetti¹,

Desai²

2018

American Journal of Engineering and Applied Sciences

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The interaction of proteins with biomaterials plays an important role for several biomedical applications including implants and tissue engineering. Although different experimental approaches have been explored, the investigation of the molecular models for protein-substrate interaction is warranted to control of cellular functions. In this study, Molecular Dynamics (MD) simulations were used to study the adsorption behavior of Bone Morphogenetic Protein-2 (BMP-2) on a hydrophobic graphite substrate. The influence of four different orientations of the protein with the substrate was evaluated based on their adsorption behavior. Results indicate a strong influence of the initial configuration on the adsorption. Protein unfolding was observed for most orientations with preferential binding of residues within the vicinity of the substrate. Most of the secondary structure of the protein was preserved during the simulation with a minor reduction of β-sheet structures. This research provides a detailed understanding of the interaction of BMP-2 with biomaterial surfaces.

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Molecular Simulation of Protein-Surface Interactions

Cited by 5 publications

References 89 publications

Fibronectin Adsorption on Electrospun Synthetic Vascular Grafts Attracts Endothelial Progenitor Cells and Promotes Endothelialization in Dynamic In Vitro Culture

Fibronectin Adsorption on Electrospun Synthetic Vascular Grafts Attracts Endothelial Progenitor Cells and Promotes Endothelialization in Dynamic In Vitro Culture

Oxide formation on biological nanostructures via a structure-directing agent: towards an understanding of precise structural transcription

Adsorption Behavior of Bone Morphogenetic Protein-2 on a Graphite Substrate for Biomedical Applications

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