Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori.
Helicobacter pylori
Chemical space
Machine learning
Molecular dynamics
Urease inhibitor
Journal
Molecular diversity
ISSN: 1573-501X
Titre abrégé: Mol Divers
Pays: Netherlands
ID NLM: 9516534
Informations de publication
Date de publication:
17 Jul 2024
17 Jul 2024
Historique:
received:
27
04
2024
accepted:
08
06
2024
medline:
18
7
2024
pubmed:
18
7
2024
entrez:
17
7
2024
Statut:
aheadofprint
Résumé
Helicobacter pylori is the main causative agent of gastric cancer, especially non-cardiac gastric cancers. This bacterium relies on urease producing much ammonia to colonize the host. Herein, the study provides valuable insights into structural patterns driving urease inhibition for high-activity molecules designed via exploring known inhibitors. Firstly, an ensemble model was devised to predict the inhibitory activity of novel compounds in an automated workflow (R
Identifiants
pubmed: 39020133
doi: 10.1007/s11030-024-10914-9
pii: 10.1007/s11030-024-10914-9
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Informations de copyright
© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.
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