RT Journal Article
T1 Computational and spectrofluorimetric validation on glyphosate interactions with zebrafish (Danio rerio) acetylcholinesterase: Mechanistic and ecotoxicological implications
A1 Lopes, Andressa Rubim
A1 González-Durruthy, Michael
A1 Cordeiro, M. Natália D. S.
A1 Moura, Ana S.
A1 Rial Silva, Ramón
A1 Ruso Beiras, Juan Manuel
A1 Sandrini, Juliana Zomer
A1 Rosa, Carlos Eduardo da
A1 Martins, Camila de Martinez Gaspar
K1 Glyphosate
K1 Danio rerio
K1 Acetylcholinesterase
K1 Molecular docking
K1 Spectrofluorimetric methods
AB This study explores the toxicodynamics of glyphosate in zebrafish (Danio rerio) acetylcholinesterase (zf-AChE) using a combined computational and experimental approach to reveal its potential cholinergic neurotoxic effects. Computational modeling suggested that glyphosate could block critical amino acid residues in the zf-AChE binding site, disrupting acetylcholine positioning and potentially leading to its pathological accumulation in cholinergic synapses. Additionally, glyphosate may adversely impact zf-AChE's flexibility, inducing conformational rigidity via hydrophobic van der Waals and hydrogen-bond interactions. These effects mirrored the binding behavior of physostigmine, a known specific zf-AChE inhibitor. Interestingly, the structural similarity between zf-AChE and human AChE (hs-AChE) suggests potential neurotoxicity in humans. Spectrofluorimetry confirmed binding between glyphosate and hs-AChE, resembling physostigmine binding. To sum up, our findings provide insights into glyphosate-induced cholinergic neurotoxicity in zebrafish, supporting extrapolations to humans and contributing valuable insights for ecotoxicology, new approach methodologies, and environmental risk assessment.
PB Elsevier
YR 2025
FD 2025-08-14
LK https://hdl.handle.net/10347/44136
UL https://hdl.handle.net/10347/44136
LA eng
NO Toxicology in Vitro Volume 109, December 2025, 106130
NO This work received financial support from FCT/MCTES (UIDB/50006/2020 DOI 10.54499/UIDB/50006/2020) through national funds.
DS Minerva
RD 25 abr 2026