Screening the Active Compound Profile and Mechanisms of Paraboea leuserensis B.L. Burtt on PSEN1 Human Gene: UPLC-QTof-MS Identification and Molecular Docking Analysis Study
نویسندگان
1 Department of Medical Biology, Faculty of Medicine, Universitas Indonesia, Jakarta, Indonesia
2 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Andalas University, Limau Manis, Padang, West Sumatera, 25163, Indonesia
3 Department of Pharmacology, Faculty of Pharmacy & Bio-Medical Sciences, MAHSA University, Selangor 42610, Malaysia
4 Department of Chemistry, Faculty of Mathematics and Natural Sciences, Andalas University, Limau Manis, Padang, West Sumatera, 25163, Indonesia
5 Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Sumatera Utara, Medan, Indonesia
doi
10.48309/ajca.2026.557629.1964چکیده
This research investigated the neuroprotective potential of secondary metabolites derived from Paraboea leuserensis B.L. Burtt, focusing on their interaction with the PSEN1 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 8OQY receptor protein of the PSEN1 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 -11.1 kcal/mol, effectively binding to multiple sites in the PSEN1 pathway proteins and potentially reducing Aβ42 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 PSEN1 pathway for Alzheimer's disease, warranting further experimental validation.
