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Virtual Prediction of the Delphinidin-3-O-glucoside and Peonidin-3-O-glucoside as Anti-inflammatory of TNF-? 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-?). 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-? protein and TNF-? 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-? protein and TNF-? 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-? have no influence into TNF-? and TNF-? receptor interaction. The binding of delphinidin-3-O-glucoside & peonidin-3-O-glucoside to TNF-? receptor inhibited the TNF-? and TNF-? 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-? signaling.

SUBMITTER: Sari DRT

PROVIDER: S-EPMC6853755 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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

Sari Dewi Ratih Tirto DRT Cairns James Robert Ketudat JRK Safitri Anna A Fatchiyah Fatchiyah F

Acta informatica medica : AIM : journal of the Society for Medical Informatics of Bosnia & Herzegovina : casopis Drustva za medicinsku informatiku BiH 20190901 3

<h4>Introduction</h4>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.<h4>Aim</h4>This study was performed to identify the interaction of six types of black rice anthocyanin towards TNF-α protein and TNF ...[more]

PMID: 31762569

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Project description:Black rice is a functional food that is high in anthocyanin content, primarily C3G and P3G. It possesses nutraceutical properties that exhibit a range of beneficial effects on human health. Currently, the spike glycoprotein S1 subunit of SARS-CoV-2 (SP) has been reported for its contribution to pathological inflammatory responses in targeting lung tissue and innate immune cells during COVID-19 infection and in the long-COVID phenomenon. Our objectives focused on the health benefits of the C3G and P3G-rich fraction of black rice germ and bran (BR extract) on the inhibition of inflammatory responses induced by SP, as well as the inhibition of NF-kB activation and the NLRP3 inflammasome pathway in an in vitro model. In this study, BR extract was identified for its active anthocyanins, C3G and P3G, using the HPLC technique. A549-lung cells and differentiated THP-1 macrophages were treated with BR extract, C3G, or P3G prior to exposure to 100 ng/mL of SP. Their anti-inflammatory properties were then determined. BR extract at concentrations of 12.5-100 μg/mL exhibited anti-inflammation activity for both A549 and THP-1 cells through the significant suppression of NLRP3, IL-1β, and IL-18 inflammatory gene expressions and IL-6, IL-1β, and IL-18 cytokine secretions in a dose-dependent manner (p < 0.05). It was determined that both cell lines, C3G and P3G (at 1.25-10 μg/mL), were compatibly responsible for the significant inhibition of SP-induced inflammatory responses for both gene and protein levels (p < 0.05). With regard to the anti-inflammation mechanism, BR extract, C3G, and P3G could attenuate SP-induced inflammation via counteraction with NF-kB activation and downregulation of the inflammasome-dependent inflammatory pathway proteins (NLRP3, ASC, and capase-1). Overall, the protective effects of anthocyanins obtained from black rice germ and bran can be employed in potentially preventive strategies that use pigmented rice against the long-term sequelae of COVID-19 infection.

Dataset Information

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

Publications

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

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