article · RSC Advances

Machine learning tools for the characterization of bioactive metabolites derived from different parts of <i>Ochrosia elliptica</i> Labill. for the management of Alzheimer's disease

Mohamed A. Salem
Essam Abdel‐Sattar
Asmaa A. Mandour
Riham A. El‐Shiekh

2025Open accessFuture University in Egypt

Abstract

Ochroisa elliptica revealed 41 compounds using UPLC-MS/MS and assessed their binding affinities to cholinesterase enzymes through molecular docking. A quercetin derivative exhibited the strongest binding. Additionally, dynamic simulations confirmed stable interactions.

Research topics

Computational Drug Discovery Methods
Cholinesterase and Neurodegenerative Diseases
Metabolomics and Mass Spectrometry Studies

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DOI: 10.1039/d5ra00021a

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