Document Type
Article
Publication Date
2019
Publication Title
PLoS One
Volume
14
Issue
8
Pages
e0221685 (1-19)
DOI
10.1371/journal.pone.0221685
Abstract
Electric fields can be a powerful tool to interact with enzymes or proteins, with an intriguing perspective to allow protein manipulation. Recently, researchers have focused the interest on intracellular enzyme modifications triggered by the application of nanosecond pulsed electric fields. These findings were also supported by theoretical predictions from molecular dynamics simulations focussing on significant variations in protein secondary structures. In this work, a theoretical study utilizing molecular dynamics simulations is proposed to explore effects of electric fields of high intensity and very short nanosecond duration applied to the superoxide dismutase (Cu/Zn-SOD or SOD-1), an important enzyme involved in the cellular antioxidant defence mechanism. The effects of 100-nanosecond pulsed electric fields, with intensities ranging from 108 to 7x108 V/m, on a single SOD1 enzyme are presented. We demonstrated that the lowest intensity of 108 V/m, although not inducing structural changes, can produce electrostatic modifications on the reaction centre of the enzyme, as apparent from the dipolar response and the electric field distribution of the protein active site. Electric pulses above 5x108 V/m produced a fast transition between the folded and a partially denatured state, as inferred by the secondary structures analysis. Finally, for the highest field intensity used (7x108 V/m), a not reversible transition toward an unfolded state was observed.
Original Publication Citation
Della Valle, E., Marracino, P., Pakhomova, O., Liberti, M., & Apollonio, F. (2019). Nanosecond pulsed electric signals can affect electrostatic environment of proteins below the threshold of conformational effects: The case study of SOD1 with a molecular simulation study. PLoS One, 14(8), 1-19, Article e0221685. https://doi.org/10.1371/journal.pone.0221685
Repository Citation
Valle, Elena Della; Marracino, Paolo; Pakhomova, Olga; Liberti, Micaela; and Apollonio, Francesca, "Nanosecond Pulsed Electric Signals Can Affect Electrostatic Environment of Protiens Below the Threshold of Conformational Effects: The Case Study of SOD1 With a Molecular Simulation Study" (2019). Bioelectrics Publications. 274.
https://digitalcommons.odu.edu/bioelectrics_pubs/274
ORCID
(0000-0003-4950-4130 (Pakhomova)
Comments
© della Valle et all. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.