Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes

Maghami, Mahboobeh; Abdelrasoul, Amira

doi:10.1016/j.jmgm.2020.107540

Cited by 7 publications

(2 citation statements)

References 42 publications

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“…We conducted in-depth investigations on the clinical HD membranes used in Canadian hospitals to evaluate the influence of morphological and chemical properties on the inflammatory response experienced by HD patients 19 , 20 . After investigating molecular-level interactions using hydrophobic and hydrophilic membranes 21 , we have explored the enhancement of biocompatibility of polymeric HD membranes utilizing a novel zwitterionic coatings 16 , 22 – 24 . We have also investigated the effects of hydrodynamic conditions on protein adsorption 25 .…”

Section: Introductionmentioning

confidence: 99%

Hemodialysis biocompatibility mathematical models to predict the inflammatory biomarkers released in dialysis patients based on hemodialysis membrane characteristics and clinical practices

Abdelrasoul

Westphalen

Saadati

et al. 2021

Sci Rep

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Chronic kidney disease affects millions of people around the globe and many patients rely on hemodialysis (HD) to survive. HD is associated with undesired life-threatening side effects that are linked to membrane biocompatibility and clinical operating conditions. The present study develops a mathematical model to predict the inflammatory biomarkers released in HD patients based on membrane morphology, chemistry, and interaction affinity. Based on the morphological characteristics of two clinical-grade HD membrane modules (CTA and PAES-PVP) commonly used in Canadian hospitals, a molecular docking study, and the release of inflammatory cytokines during HD and in vitro incubation experiments, we develop five sets of equations that describe the concentration of eight biomarkers (serpin/antithrombin-III, properdin, C5a, 1L-1α, 1L-1β, C5b-9, IL6, vWF). The equations developed are functions of membrane properties (pore size, roughness, chemical composition, affinity to fibrinogen, and surface charge) and HD operating conditions (blood flow rate, Qb, and treatment time, t). We expand our model based on available clinical data and increase its range of applicability in terms of flow rate and treatment time. We also modify the original equations to expand their range of applicability in terms of membrane materials, allowing the prediction and validation of the inflammatory response of several clinical and synthesized membrane materials. Our affinity-based model solely relies on theoretical values of molecular docking, which can significantly reduce the experimental load related to the development of more biocompatible materials. Our model predictions agree with experimental clinical data and can guide the development of novel materials and support evidence-based membrane synthesis of HD membranes, reducing the need for trial-and-error approaches.

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Section: Introductionmentioning

confidence: 99%

Hemodialysis biocompatibility mathematical models to predict the inflammatory biomarkers released in dialysis patients based on hemodialysis membrane characteristics and clinical practices

Abdelrasoul

Westphalen

Saadati

et al. 2021

Sci Rep

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“…As expected, the spectrum of the bare membrane shows peaks corresponding to C-F vibration, 1410 (bending) and 1199 (stretching) cm −1 , as well as C-H vibrations at 2978 (stretching) and 1383 (deformation) cm −1 [ 43 ]. The alteration in PVDF peak intensities and positions for the PVDF-ZW sample attests to the surface polymer adsorption, especially the suppressed peaks at 2978 cm −1 (C-F bending) and 1383 cm −1 (C-F stretching) [ 44 , 45 , 46 ]. The PVDF membrane was polymerized with the zwitterionic polymer, and the effect of this process could be identified by ATR-FTIR analysis.…”

Section: Resultsmentioning

confidence: 99%

Investigation on Human Serum Protein Depositions Inside Polyvinylidene Fluoride-Based Dialysis Membrane Layers Using Synchrotron Radiation Micro-Computed Tomography (SR-μCT)

2023

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Hemodialysis (HD) membrane fouling with human serum proteins is a highly undesirable process that results in blood activations with further severe consequences for HD patients. Polyvinylidene fluoride (PVDF) membranes possess a great extent of protein adsorption due to hydrophobic interaction between the membrane surface and non-polar regions of proteins. In this study, a PVDF membrane was modified with a zwitterionic (ZW) polymeric structure based on a poly (maleic anhydride-alt-1-decene), 3-(dimethylamino)-1-propylamine derivative and 1,3-propanesultone. Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), and zeta potential analyses were used to determine the membrane’s characteristics. Membrane fouling with human serum proteins (human serum albumin (HSA), fibrinogen (FB), and transferrin (TRF)) was investigated with synchrotron radiation micro-computed tomography (SR-μCT), which allowed us to trace the protein location layer by layer inside the membrane. Both membranes (PVDF and modified PVDF) were detected to possess the preferred FB adsorption due to the Vroman effect, resulting in an increase in FB content in the adsorbed protein compared to FB content in the protein mixture solution. Moreover, FB was shown to only replace HSA, and no significant role of TRF in the Vroman effect was detected; i.e., TRF content was nearly the same both in the adsorbed protein layer and in the protein mixture solution. Surface modification of the PVDF membrane resulted in increased FB adsorption from both the protein mixture and the FB single solution, which is supposed to be due to the presence of an uncompensated negative charge that is located at the COOH group in the ZW polymer.

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A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity

Maghami

Abdelrasoul

2020

Journal of Molecular Graphics and Modelling

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Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes

Cited by 7 publications

References 42 publications

Hemodialysis biocompatibility mathematical models to predict the inflammatory biomarkers released in dialysis patients based on hemodialysis membrane characteristics and clinical practices

Hemodialysis biocompatibility mathematical models to predict the inflammatory biomarkers released in dialysis patients based on hemodialysis membrane characteristics and clinical practices

Investigation on Human Serum Protein Depositions Inside Polyvinylidene Fluoride-Based Dialysis Membrane Layers Using Synchrotron Radiation Micro-Computed Tomography (SR-μCT)

A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity

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