Concentrating synthetic estrogen 17α-ethinylestradiol using microporous polyethersulfone hollow fiber membranes: Experimental exploration and molecular simulation

Molecular modeling and simulation for proteins and polymer membranes

“…The results show that PES has strong interactions with EE2, meaning that PES is able to retain more EE2 compared to PS, PA6-12, and PVDF. The results are consistent with the experimental the results found in the literature [22,112]. In order to determine the major contributors to the interaction, different analogous structures of EE2 were constructed namely, EE2 without the OH group (EE2-OH), EE2 without the double bond (π-bond) in the benzene ring (EE2-AR), and EE2 without the carbon triple bond (EE2-CA).…”

“…It should be noted that different interactions mechanisms should be considered in order to explain qualitative and quantitative atomistic interactions between micropollutants (EE2, testosterone) and polymer membranes. In recent experiments [22,112] it was observed that microporous PES hollow fiber has high efficiency to retain aromatic hormones especially EE2 from aqueous solution. A computational study is performed to understand and compare the interaction of EE2 with polymer membranes, namely, PES, PVDF, PA6-12, and polystyrene (PYS).…”

“…MD simulations can be considered as a bridge between microscopic length and time scales and the macroscopic environment of experiments. As part of being widely used in life sciences as a powerful technique to study biomolecular structure, dynamics, and the mechanism of simple and complex biological processes, MD simulations have been used successfully to investigate chemical processes in various applications such as biotechnology, the photosynthetic apparatus [17], cellulose and second generation biofuels [18], nanoparticles [19], and polymer composite materials [20] in wastewater treatment for the removal of micropollutants [21,22].…”

“…Following our experiments, results have shown that the microporous polyether sulfone (PES) hollow fiber is able to retain aromatic hormones especially EE2 [22,112], thus, a computational study was conducted to investigate the adsorption of micropollutants (EE2 The binding free energy was calculated using umbrella sampling to evaluate the interaction between a small molecule solute (EE2 or testosterone) and a single monomer.…”

Aerogéis de hidroxipropil metilcelulose: síntese, caracterização e aplicação como adsorventes para 17α-etinilestradiol

“…Uma importante aplicação de adsorventes é a concentração de EE a partir de águas contaminadas. Membranas microporosas de fibras ocas de polietersulfona foram avaliadas quanto a sua capacidade de concentração de EE, apresentando capacidade de remoção de aproximadamente 100% de EE de soluções 20 µg.L -1 (20 ppb), possibilidade de eluição e reciclo (Nga, et al, 2017). Resinas acrílicas foram testadas em soluções com baixíssimas concentrações de EE (2-14 ppb), apresentando capacidade de remoção de até 80% (Murray, et al, 2017).…”