Simulation-based assessment of zwitterionic pendant group variations on the hemocompatibility of polyethersulfone membranes

Abstract

AbstractIn the realm of hemodialysis, Polyethersulfone (PES) membranes dominate due to their exceptional stability and mechanical properties, capturing 93% of the market. Despite their widespread usage, the hydrophobic nature of PES introduces complications in hemodialysis, potentially leading to severe adverse reactions in patients with end-stage renal disease (ESRD) through protein fouling. Addressing this issue, our study focused on enhancing hemocompatibility by modifying PES surfaces with zwitterionic materials, known for their hydrophilicity and biological membrane compatibility. We investigated the functionalization of PES membranes utilizing various zwitterions in different ratios. Utilizing molecular docking, we examined the interactions of three zwitterionic ligands—carboxybetaine methacrylate (CBMA), sulfobetaine methacrylate (SBMA), and (2-(methacryloyloxy)ethyl) phosphorylcholine (MPC)—with human serum proteins. Our analysis revealed that a 1:1 ratio of phosphobetaine and sulfobetaine exhibits the lowest affinity energy towards serum proteins, denoting an optimal hemocompatibility without the limitations associated with increased zwitterion ratios. This pivotal finding offers a new pathway for developing more efficient and safer hemodialysis membranes, promising improved care for ESRD patients.Research Highlights•Studying ligand-protein interactions with molecular docking as an efficient technique.•Hemocompatibility investigation of different ZWs with various pendant groups and different type of ZW-PES membranes.•Affinity energy of interactions was calculated and analyzed for ZWs, pristine, and modified PES membranes.•The hydrophilic nature of the ZW membranes was linked to their compatibility with blood.•Compared to carboxybetaine and sufobetaine, phosphobetaine showed lower affinity energy for interacting to all proteins studied.•Carbo/phospho-PES (1 :1 ratio) demonstrated the best outcomes and the lowest affinity energy among others.•A study of the effect of various pendant groups and their combinations on PES hemocompatibility has never been conducted before. Graphical abstract