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. 2018 Apr 23;6:126. doi: 10.3389/fchem.2018.00126

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Copyright © 2018 Oliveira, Cagide, Teixeira, Amorim, Sequeira, Mesiti, Silva, Garrido, Remião, Vilar, Uriarte, Oliveira and Borges.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) General perspective of AntiOxBEN₁ (CPK representation) bound to the BChE (ribbons) extracted from molecular docking; (B) Binding mode calculated with molecular docking for AntiOxBEN₁ (pink carbons) in the BChE (color code: yellow dashes for hydrogen bonds, blue dashes for π-π stacking interactions and green dashes for π-cation interactions); (C) Pose yielded by docking for AntiOxBEN₂ (blue carbons) in the BChE; and (D) Coulomb residue contributions to the binding between the BChE and AntiOxBEN₁ and AntiOxBEN₂.