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Utilization of molecular dynamics simulation coupled with experimental assays to optimize biocompatibility of an electrospun PCL/PVA scaffold

Sarmadi, M ; Sharif University of Technology | 2017

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  1. Type of Document: Article
  2. DOI: 10.1371/journal.pone.0169451
  3. Publisher: Public Library of Science , 2017
  4. Abstract:
  5. The main focus of this study is to address the possibility of using molecular dynamics (MD) simulation, as a computational framework, coupled with experimental assays, to optimize composite structures of a particular electrospun scaffold. To this aim, first, MD simulations were performed to obtain an initial theoretical insight into the capability of heterogeneous surfaces for protein adsorption. The surfaces were composed of six different blends of PVA (polyvinyl alcohol) and PCL (polycaprolactone) with completely unlike hydrophobicity. Next, MTT assay was performed on the electrospun scaffolds made from the same percentages of polymers as in MD models to gain an understanding of the correlation between protein adsorption on the composite surfaces and their capability for cell proliferation. To perform simulations, two ECM (extracellular matrix) protein fragments, namely, collagen type I and fibronectin, two essential proteins for initial cell attachment and eventual cell proliferation, were considered. To evaluate the strength of protein adsorption, adhesion energy and final conformations of proteins were studied. For MTT analysis, different blends of PCL/PVA electrospun scaffolds were prepared, on which endothelial cells were cultured for one week. Theoretical results indicated that the samples with more than 50% of PCL significantly represented stronger protein adsorption. In agreement with simulation results, experimental analysis also demonstrated that the more hydrophobic the surface became, the better initial cell attachment and cell proliferation could be achieved, which was particularly better observed in samples with more than 70% of PCL. © 2017 Sarmadi et al
  6. Keywords:
  7. Collagen type 1 ; Fibronectin ; Biomaterial ; Nanofiber ; Polycaprolactone ; Polyester ; Adhesion ; Article ; Biocompatibility ; Cell adhesion ; Cell proliferation ; Contact angle ; Controlled study ; Electrospinning ; Endothelium cell ; Human ; Human cell ; Hydrophobicity ; Molecular dynamics ; MTT assay ; Cell culture technique ; Chemical phenomena ; Chemistry ; Comparative study ; Cytology ; Devices ; Tissue scaffold ; Umbilical vein endothelial cell ; Adsorption ; Biocompatible Materials ; Cell Culture Techniques ; Cell division ; Collagen Type I ; Fibronectins ; Human Umbilical Vein Endothelial Cells ; Humans ; Hydrophobic and Hydrophilic Interactions ; Molecular Dynamics Simulation ; Nanofibers ; Polyesters ; Polyvinyl Alcohol ; Protein Binding ; Protein Conformation ; Tissue Scaffolds
  8. Source: PLoS ONE ; Volume 12, Issue 1 , 2017 ; 19326203 (ISSN)
  9. URL: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0169451