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. 2021 Dec 29;44(1):152–175. doi: 10.3390/cimb44010012

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Docking models of huperzine-4C-naringenin (colored cyan) binding to the active site of BuChE enzyme (colored purple). (A) Binding pose of huperzine-4C-naringenin looking down the catalytic gorge of BuChE. (B) Ligand huperzine-4C-naringenin (cyan colored sticks) docked with binding site residues of BuChE. Hydrogen bonding is represented by red lines and the distance measured in Å. (C) Huperzine-4C-naringenin superimposed with a chlorotacrine-tryptophan heterodimer pre-bound with the crystal structure of the BuChE enzyme target (PDB ID: 6I0C).

Docking models of huperzine-4C-naringenin (colored cyan) binding to the active site of BuChE enzyme (colored purple). (A) Binding pose of huperzine-4C-naringenin looking down the catalytic gorge of BuChE. (B) Ligand huperzine-4C-naringenin (cyan colored sticks) docked with binding site residues of BuChE. Hydrogen bonding is represented by red lines and the distance measured in Å. (C) Huperzine-4C-naringenin superimposed with a chlorotacrine-tryptophan heterodimer pre-bound with the crystal structure of the BuChE enzyme target (PDB ID: 6I0C).