Effects of mussel‐inspired co‐deposition of 2‐hydroxymethyl methacrylate and poly (2‐methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynamics simulations and molecular docking studies

Abstract

Despite advances in the field, hemoincompatibility remains a critical issue for hemodialysis (HD) as interactions between various human blood constituents and the polymeric structure of HD membranes results in complications such as activation of immune system cascades. Adding hydrophilic polymer structures to the membranes is one modification approach that can decrease the extent of protein adsorption. This study conducted molecular dynamics (MD) simulations to understand the interactions between three human serum proteins (fibrinogen [FB], human serum albumin, and transferrin) and common HD membranes in untreated and modified forms. Poly(aryl ether sulfone) (PAES) and cellulose triacetate were used as the common dialyzer polymers, and membrane modifications were performed with 2-hydroxymethyl methacrylate (HEMA) and poly (2-methoxyethyl acrylate) (PMEA), using polydopamine-assisted co-deposition. The MD simulations were used as the framework for binding energy simulations, and molecular docking simulations were also performed to conduct molecular-level investigations between the two modifying polymers (HEMA and PMEA) and FB. Each of the three proteins acted differently with the membranes due to their unique nature and surface chemistry. The simulations show PMEA binds less intensively to FB with a higher number of hydrogen bonds, which reflects PMEA's superior performance compared to HEMA. The simulations suggest PAES membranes could be used in modified forms for blood-contact applications as they reflect the lowest binding energy to blood proteins.

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

“…We have previously reported an identical approach for studying 2‐hydroxymethyl methacrylate (HEMA) and poly (2‐methoxyethyl acrylate) (PMEA) interacting with FB residue. [ 46 ] PAN had a higher affinity of −7.1 kcal mole −1 compared to CTA of −4.3 kcal mole −1 . Based on the X‐ray crystallographic structure, PAN interacted with Ile290, Ala291, Ala261, Leu260, Leu238, leu219, Phe211, and Arg218 from HSA protein and the hydrogen bond formation was seen with Arg257, Tyr257, ser287, and Lys199 residues, as shown in Figure 6a.…”

“…CTA and PAN were selected as the ligands (polymeric structure). [ 46 ] Aforesaid ligands were created with ChemDraw. [ 47 ] Energy minimization was performed for the structure using Chem3D Ultra (Version 8.0) software.…”

Antibiotic impregnation and nanocoating of external ventricular drainage catheters for antibacterial applications: Evaluation of in vitro studies and molecular docking

“…This finding is consistent with in silico computer simulations showing that minimal binding energy corresponds to better binding. [30][31][32] In this experiment, it was found that the binding energy of RIF with silicone was lower than that of the other two drugs, resulting in a higher drug loading on the silicone surface, which is further discussed in section "Interaction study of antibiotic drugs and silicone tubes via molecular docking." CDM exhibited the lowest amount of drug loading into silicone tubes after swelling.…”

Aminolysis-Based Zwitterionic Immobilization on Polyethersulfone Membranes for Enhanced Hemocompatibility: Experimental, Computational, and Ex Vivo Investigations

“…In vitro clinical assessments reflected better immune system response and lower inflammatory biomarker secretion after the addition of zwitterionic structure [40]. Our research group has focused on interaction profiles and modification of polymeric membranes experimentally and computationally [1, 9,11,[37][38][39][40]. We have also reviewed the most recent theories in the field of hemocompatibility improvement [12].…”

“…Our research group has focused on interaction profiles and modification of polymeric membranes experimentally and computationally [ 1 , 9 , 11 , 36 , 37 , 38 , 39 ]. We have also reviewed the most recent theories in the field of hemocompatibility improvement [ 3 ].…”