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Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase.

Nachon F, Carletti E, Ronco C, Trovaslet M, Nicolet Y, Jean L, Renard PY
Biochem J 453 393-9 (2013)
Cited: 196 times
EuropePMC logo PMID: 23679855

Abstract

The multifunctional nature of Alzheimer's disease calls for MTDLs (multitarget-directed ligands) to act on different components of the pathology, like the cholinergic dysfunction and amyloid aggregation. Such MTDLs are usually on the basis of cholinesterase inhibitors (e.g. tacrine or huprine) coupled with another active molecule aimed at a different target. To aid in the design of these MTDLs, we report the crystal structures of hAChE (human acetylcholinesterase) in complex with FAS-2 (fasciculin 2) and a hydroxylated derivative of huprine (huprine W), and of hBChE (human butyrylcholinesterase) in complex with tacrine. Huprine W in hAChE and tacrine in hBChE reside in strikingly similar positions highlighting the conservation of key interactions, namely, π-π/cation-π interactions with Trp86 (Trp82), and hydrogen bonding with the main chain carbonyl of the catalytic histidine residue. Huprine W forms additional interactions with hAChE, which explains its superior affinity: the isoquinoline moiety is associated with a group of aromatic residues (Tyr337, Phe338 and Phe295 not present in hBChE) in addition to Trp86; the hydroxyl group is hydrogen bonded to both the catalytic serine residue and residues in the oxyanion hole; and the chlorine substituent is nested in a hydrophobic pocket interacting strongly with Trp439. There is no pocket in hBChE that is able to accommodate the chlorine substituent.

Reviews - 4bds mentioned but not cited (7)

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Articles - 4bds mentioned but not cited (118)

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  27. Design and synthesis of multi-target directed 1,2,3-triazole-dimethylaminoacryloyl-chromenone derivatives with potential use in Alzheimer's disease. Karimi Askarani H, Iraji A, Rastegari A, Abbas Bukhari SN, Firuzi O, Akbarzadeh T, Saeedi M. BMC Chem 14 64 (2020)
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  29. Analysis of Carotenoids in Haloarchaea Species from Atacama Saline Lakes by High Resolution UHPLC-Q-Orbitrap-Mass Spectrometry: Antioxidant Potential and Biological Effect on Cell Viability. Lizama C, Romero-Parra J, Andrade D, Riveros F, Bórquez J, Ahmed S, Venegas-Salas L, Cabalín C, Simirgiotis MJ. Antioxidants (Basel) 10 1230 (2021)
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  33. In-Vitro, In-Vivo, Molecular Docking and ADMET Studies of 2-Substituted 3,7-Dihydroxy-4H-chromen-4-one for Oxidative Stress, Inflammation and Alzheimer's Disease. Mahnashi MH, Mahnashi MH, Alshahrani MA, Nahari MH, Hassan SSU, Jan MS, Ayaz M, Ullah F, Alshehri OM, Alshehri MA, Rashid U, Sadiq A. Metabolites 12 1055 (2022)
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  47. Structure-Based Design and Discovery of a Long-Acting Cocaine Hydrolase Mutant with Improved Binding Affinity to Neonatal Fc Receptor for Treatment of Cocaine Abuse. Zheng F, Chen X, Kim K, Zhang T, Huang H, Zhou S, Zhang J, Jin Z, Zhan CG. AAPS J 22 62 (2020)
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