Virtual Prediction of the Delphinidin-3-O-glucoside and Peonidin-3-O-glucoside as Anti-inflammatory of TNF-α Signaling

Abstract

Introduction: Anthocyanin is the bioactive compound in black rice, which promotes some health benefits for human body. Present study revealed that black rice anthocyanins improve the biomarker of the metabolic syndrome, such as tumor necrosis factor alpha (TNF-α). However, the mechanism of anthocyanin in preventing metabolic syndrome has not been elucidated. Aim: This study was performed to identify the interaction of six types of black rice anthocyanin towards TNF-α protein and TNF-α receptor through in silico studies, to assess the molecular properties and bioactivity of black rice anthocyanin. Methods: We retrieved the black rice anthocyanin compounds from the PubChem database and the proteins (TNF-α protein and TNF-α receptor) from Protein Data Bank (PDB) database. Protein and ligands were docked using Hex 8.0 software and visualized by Discovery Studio 4.1 program. Results: This study found the possibility that black rice anthocyanins interacted with TNF-α have no influence into TNF-α and TNF-α receptor interaction. The binding of delphinidin-3-O-glucoside & peonidin-3-O-glucoside to TNF-α receptor inhibited the TNF-α and TNF-α receptor signaling. The black rice anthocyanins had low activity as a drug. Interestingly, black rice anthocyanins had a potency as an antioxidant due to the hydrogen donor or acceptor in their structure, as protein kinase inhibitor, nuclear receptor ligand, and enzyme kinase inhibitor. Conclusion: This study suggests that delphinidin-3-O-glucoside and peonidin-3-O-glucoside might have function as anti-inflammatory factor related with TNF-α signaling.