Comprehensive analysis of acetylcholinesterase inhibitor and reactivator complexes: implications for drug design and antidote development.

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  • Additional Information
    • Source:
      Publisher: Elsevier Science Ltd. Country of Publication: England NLM ID: 9604391 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1878-5832 (Electronic) Linking ISSN: 13596446 NLM ISO Abbreviation: Drug Discov Today Subsets: MEDLINE
    • Publication Information:
      Original Publication: Kidlington, Oxford : Irvington, NJ : Elsevier Science Ltd. ; Distributed by Virgin Mailing and Distribution, c1996-
    • Subject Terms:
      Cholinesterase Inhibitors*/pharmacology ; Drug Design* ; Antidotes*/pharmacology ; Acetylcholinesterase*/metabolism; Humans ; Animals ; Drug Development/methods ; Cholinesterase Reactivators/pharmacology ; Cholinesterase Reactivators/chemistry
    • Abstract:
      The main function of acetylcholinesterase (AChE) is to regulate the levels of one of the most important neurotransmitters: acetylcholine. This makes AChE an ideal molecular target for the treatment of neurodegenerative diseases and dementia (such as Alzheimer's disease), as well as for the neutralisation of natural toxins (e.g., venom peptides) and chemical warfare agents. The significance of AChE inhibitors in slowing the progression of dementia, as well as the role of reactivators in treating poisoned individuals, is reflected in several co-crystallised complexes deposited in the Protein Data Bank. In this study, we analysed all deposited AChE-small-molecule complexes to gain insights into compound binding and to provide guidance for the future design of therapeutic drugs and new antidotes.
      (Copyright © 2024 Elsevier Ltd. All rights reserved.)
    • Contributed Indexing:
      Keywords: Acetylcholinesterase; druggable targets; inhibitors; interior analysis; reactivators
    • Accession Number:
      0 (Cholinesterase Inhibitors)
      0 (Antidotes)
      EC 3.1.1.7 (Acetylcholinesterase)
      0 (Cholinesterase Reactivators)
    • Publication Date:
      Date Created: 20241030 Date Completed: 20241215 Latest Revision: 20241215
    • Publication Date:
      20241216
    • Accession Number:
      10.1016/j.drudis.2024.104217
    • Accession Number:
      39476946