A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation

Abstract

AbstractEnd stage renal disease (ESRD) affects ≈10% of the world's population. Hemodialysis (HD) is a life‐sustaining extracorporeal blood purifying treatment for ESRD patients. Despite the advances in technology, the hemoincompatibility of the dialyzers leads to a high morbidity and mortality rate. Decreasing interactions between polymers and blood constituents will result in controlled binding of human serum proteins to the surface and consequently enhanced biocompatibility. This study aims to assess the interaction energy between common hemodialysis polymer structures and human serum proteins using molecular dynamics simulation to offer a framework for understanding the dominant interactions as a reference for material development. Molecular dynamics and molecular docking simulations are conducted for calculating polymerprotein binding energies. Common serum proteins are selected for protein models. Poly aryl ether sulfone (PAES) with and without polyvinyl pyrrolidone (PVP), polyvinylidene fluoride (PVDF), cellulose triacetate (CTA), polyacrylonitrile (PAN), and polymethyl methacrylate (PMMA) membrane structures are chosen as the different classes of dialyzers. The van der Waals interactions between polymers and proteins dominate the binding energies sequence. Molecular docking results of the affinity between protein receptors‐ligands are aligned with the MD binding interaction.