Utilization of an optimized AlphaFold protein model for structure-based design of a selective HDAC11 inhibitor with anti-neuroblastoma activity.
AlphaFold
HDAC11
model optimization
molecular dynamics simulation
neuroblastoma
Journal
Archiv der Pharmazie
ISSN: 1521-4184
Titre abrégé: Arch Pharm (Weinheim)
Pays: Germany
ID NLM: 0330167
Informations de publication
Date de publication:
12 Jul 2024
12 Jul 2024
Historique:
revised:
26
06
2024
received:
14
06
2024
accepted:
27
06
2024
medline:
12
7
2024
pubmed:
12
7
2024
entrez:
12
7
2024
Statut:
aheadofprint
Résumé
AlphaFold is an artificial intelligence approach for predicting the three-dimensional (3D) structures of proteins with atomic accuracy. One challenge that limits the use of AlphaFold models for drug discovery is the correct prediction of folding in the absence of ligands and cofactors, which compromises their direct use. We have previously described the optimization and use of the histone deacetylase 11 (HDAC11) AlphaFold model for the docking of selective inhibitors such as FT895 and SIS17. Based on the predicted binding mode of FT895 in the optimized HDAC11 AlphaFold model, a new scaffold for HDAC11 inhibitors was designed, and the resulting compounds were tested in vitro against various HDAC isoforms. Compound 5a proved to be the most active compound with an IC
Identifiants
pubmed: 38996352
doi: 10.1002/ardp.202400486
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2400486Subventions
Organisme : Deutsche Forschungsgemeinschaft (DFG)
ID : 469954457
Organisme : Deutsche Forschungsgemeinschaft (DFG)
ID : 471614207
Organisme : CAS
ID : 86652036
Organisme : Grant Agency of the Czech Republic
ID : 24-12155 S
Informations de copyright
© 2024 The Author(s). Archiv der Pharmazie published by Wiley‐VCH GmbH on behalf of Deutsche Pharmazeutische Gesellschaft.
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