Network Pharmacology and Molecular Docking‐Based Prediction of Antidiabetic Targets of Yellow Wood ( Arcangelisia flava ) Phytoconstituents

Abstract

ABSTRACT Arcangelisia flava ( A. flava ) is a medicinal plant traditionally used to treat various diseases, including type 2 diabetes mellitus (T2DM). The pharmacological mechanism of A. flava compounds in treating T2DM is not yet fully understood, despite their widespread use. This research aims to analyze the potential of A. flava as an oral medication for T2DM by integrating network pharmacology and molecular docking techniques. Network pharmacology is created to understand the relationships between compounds, targets, diseases, and disease pathways. Molecular docking was performed to analyze and predict possible binding modes and affinities between candidate ligands and target receptors. Of the 47 secondary metabolites identified, 19 met the pharmacokinetic parameters of drugs. Through network pharmacology, potential phytoconstituents for the treatment of T2DM were identified, namely 3‐hydroxy‐3',4',5'‐trimethoxyflavone, 8‐hydroxy‐berberine, berberrubin, columbamine, dehydrocorydaline, demethylberberine, dihydroberberine, jatrorrhizine, palidinin, and palmatrubine. Protein–protein interactions identify potential targets, including AKT1, TNF, BCL2, CASP3, EGFR, PPARG, and SIRT1. The mechanisms of A. flava in the treatment of T2DM are predicted to be related to insulin resistance, apoptosis, and signaling pathways associated with diabetes (AGE‐RAGE, MAPK, PI3K‐Akt, adipocytokines, and insulin signaling pathways). The binding affinity values between the phytoligand and receptor indicate strong interactions, with values ranging from −5.5 to −9.0 kcal/mol. The results of this study indicate that A. flava has potential as an alternative medicine for T2DM, with a mechanism involving various important signaling pathways related to diabetes and other diseases. Additionally, it provides information about A. flava , which can be further researched and developed as an oral medication for T2DM.