Phytochemical Compounds Identification From 70% Ethanol Extract of Arcangelesia Flava (L.) Merr Stems Using LC-MS/MS and In-Silico Molecular Docking Approach as Inhibitor Interleukin-1β

Abstract

Arcangelisia flava (L.) Merr has been traditionally used to treat jaundice, liver disease, diarrhea, fever, and inflammation. Judging from its potential, scientific evidence of this plant extract as an inhibitor of interleukin-1β is still lacking. This study aims to investigate the phytochemical compounds present in the 70% ethanol extract of Arcangelesia flava stems by LC-MS/MS and to elucidate the ligand-protein interactions through in-silico studies. The extract was found to contain alkaloids, flavonoids, furanoditerpene, hydroxyquinoline, phenylpropanoid, phenol, and fatty acids. According to molecular docking of the 15 compounds analyzed by LC-MS/MS, the compounds 3-hydroxy-3',4',5'-trimethoxyflavone (ΔG=-7.72 kcal/mol), fisisaine (ΔG=-6,91 kcal/mol), and demethyleneberberine (ΔG=-6.85 kcal/mol), which demonstrated the highest affinity for binding to the protein target. In addition, active amino acids contribute to this interaction by creating strong hydrogen bonds, such as MET148, LYS 103, and THR300. Phytochemical compounds from Arcangelesia flava may serve as adjunctive therapy or a promising source of advanced structures in drug discovery for treatments targeting interleukin-1β. Key words: Arcangelisia flava (L.) Merr, Inhibitor interleukin-1β, lc-ms/ms, Molecular docking.