A study on the cellular adhesion properties of a hybrid scaffold for vascular tissue engineering through molecular dynamics simulation.

Utilizing biocompatible hybrid scaffolds that promote cell adhesion and proliferation is critically significant in the field of tissue engineering. In order to achieve this goal, the composition of polymers in the sample should be adjusted accordingly In this research, molecular dynamics simulations are utilized to investigate how the composition of blends influences the protein adsorption properties of hybrid scaffolds. Scaffolds considered here consist of Bombyx mori silk fibroin (B. mori SF) and thermoplastic polyurethane (TPU) intended for application in vascular grafts. Three different compositions are investigated in this study: One sample with 70% TPU by volume (SF:TPU-3/7), the second sample with 50% TPU (SF:TPU-1/1) and the last sample with 30% TPU (SF:TPU-7/3). The interaction between the polymeric scaffold surfaces and fibronectin and laminin, two major proteins found in vascular tissues, is studied using molecular dynamics simulations. The biocompatibility of each sample is examined based on calculated adhesion energy and final protein conformation. Furthermore, MTT cell viability, cell adhesion, and live/dead assays are performed to validate the simulation results. Third-passage human umbilical vein cell (HUVEC) is utilized in this study. The simulations revealed that B. mori SF (SF) content in the blend needs to be balanced with TPU to enhance the protein adsorption strength. The experimental results exhibited a correlation with the simulations and were verified with cell adhesion and staining assays. The SF:TPU-1/1 had the highest cell viability followed by SF:TPU-7/3 and SF:TPU-3/7 with [Formula: see text], [Formula: see text], and [Formula: see text], respectively, demonstrating the accuracy of the simulations and the possibility of predicting the biocompatibility of biomaterials through simulations.