Screening the Active Compound Profile and Mechanisms of Paraboea leuserensis B.L. Burtt on PSEN۱ Human Gene: UPLC-QTof-MS Identification and Molecular Docking Analysis Study

This research investigated the neuroprotective potential of secondary metabolites derived from Paraboea leuserensis B.L. Burtt, focusing on their interaction with the PSEN۱ gene pathway in neurodegenerative diseases. Thirty-one secondary metabolites were identified through UPLC-QTof-MS analysis. Molecular docking revealed that seven compounds showed significant binding affinity to the ۸OQY receptor protein of the PSEN۱ gene, which was crucial for gamma-secretase activity and amyloid-beta (Aβ) production. Stearidonic acid (SDA) emerged as the most promising competitive inhibitor, with a binding energy of -۱۱.۱ kcal/mol, effectively binding to multiple sites in the PSEN۱ pathway proteins and potentially reducing Aβ۴۲ production. KEGG pathway enrichment analysis suggested that these compounds modulated various neurological pathways, indicating a multi-target therapeutic approach. These findings highlighted the potential of Paraboea leuserensis B.L. Burtt compounds as modulators of the PSEN۱ pathway for Alzheimer's disease, warranting further experimental validation.

کلیدواژه ها:

Paraboea leuserensis B.L. Burtt ، Secondary metabolites ، UPLC-QTof-MS ، nanophytotherapy ، neurodegenerative