Reason for the increased electroactivity of extracellular polymeric substances with electrical stimulation: Structural change of α-helix peptide of protein

The Impact of Bisphenol A on the Anaerobic Sulfur Transformation: Promoting Sulfur Flow and Toxic H2S Production

“…The change in the dipole moment of the α-helix peptide was analyzed using 2DX3 as the model α-helix peptide . Molecular docking simulations show that 2DX3 could spontaneously bind to BPA, with the minimum binding free energy being −4.533 kcal/mol (Figure a,b).…”

“…18,34 Extracellular polymers (EPSs) secreted by microorganisms contain a variety of conductive components such as protein and humic acids, which can be used as electron shuttles for extracellular electron transfer, but at the same time, EPS is also an effective barrier to protect microbial cells and isolate them from the external environment. 28 Hence, the components and electron transfer capacity of EPSs play important roles in extracellular electron transfer and anaerobic sulfur conversion. In this work, the changes in the composition of EPSs in the long term reactors with or without BPA were analyzed (Section 2.3).…”

“…38 Recently, it was reported that the polarization of the C�O bond of the amide group can improve its dielectric properties and increase the dipole moment of the α-helix, thus further affecting the electron transfer behavior of the protein. 28 The interaction between BPA and EPSs might affect the C�O bond of the amide group and the dipole moment of the αhelix, which were further explored in the following.…”

“…Molecular Docking and Molecular Dynamics Simulations. The α-helix peptide model (PDB ID: 2DX3) was selected 28 and obtained from the RSCB Protein database. Ligand BPA was obtained from the PubChem database.…”

“…The change in the dipole moment of the α-helix peptide was analyzed using 2DX3 as the model α-helix peptide. 28 Molecular docking simulations show that 2DX3 could spontaneously bind to BPA, with the minimum binding free energy being −4.533 kcal/mol (Figure 4a,b). BPA was bound to 2DX3 through forming hydrogen bonds with GlY 11 and HIS 7, while the Pi−Pi stacked interaction existed between AlA 8 of 2DX3 and BPA (Figure 4c).…”