Computational Analysis of Amine Functionalization in Zwitterionized Polyether Sulfone Dialysis Membranes

Hemodialysis is a critical treatment for patients with end-stage renal disease (ESRD) who lack kidney transplant options. The compatibility of hemodialysis membranes is vital, as incompatibility can trigger inflammation, coagulation, and immune responses, potentially increasing morbidity and mortality among patients with ESRD. This study employed molecular dynamics simulation (MDS) and molecular docking to assess the hemocompatible properties of Polyether Sulfone (PES) membranes modified via two distinct amine functionalization techniques. The molecular docking results demonstrated that side amine functionalization exhibited a lower affinity energy (-7.6) for fibrinogen compared to the middle amine functionalization (-8.2), suggesting enhanced antifouling properties and superior hemocompatibility. Additionally, side amine functionalization formed hydrogen bonds with four amino acids, enhancing its resistance to protein adhesion compared to three amino acids in the middle amine structure. Furthermore, the molecular dynamics simulations revealed differences in water mobility, with the side amine functionalized membranes showing a lower mobility value (9.74 × 10^-7) than those treated with the middle amine method (9.85 × 10^-7), indicating higher water stability and potentially better patient outcomes. This study's findings contribute to the design of more efficient and safer hemodialysis treatments by optimizing membrane materials.