Jul 2026· Indonesian Biomedical Journal· Vol 18, pp. 272-80· 0 citations· 32 references
TL;DR
Theaflavin exhibits strong multi-target binding potential against key inflammatory proteins in periodontitis, followed by EGCG and thearubigin, which support their potential as alternative or adjunctive anti-inflammatory agents, although further in vitro and in vivo validation are required.
Abstract
Background
Periodontitis is a chronic inflammatory disease characterized by progressive periodontal tissue destruction and dysregulated inflammatory responses. Current therapies mainly target bacterial infection but are often less effective in controlling inflammation. Tea (Camellia sinensis) contains bioactive polyphenols with antimicrobial and anti-inflammatory properties, making it a promising alternative therapeutic candidate. However, molecular interactions of tea-derived compounds with inflammation-related proteins through molecular docking remain unclear. This study evaluate the binding affinity and interaction profiles of tea-derived compounds with inflammation-related to periodontitis protein targets using molecular docking.
Methods
Ligand and protein structures were retrieved from public databases and prepared using standard optimization protocols. Toxicity and pharmacokinetic properties were predicted using ProTox-3.0 and SwissADME, respectively. Molecular docking was performed using CB-Dock 2.0 with AutoDock Vina, and ligand-protein interactions were analyzed using Discovery Studio.
Results
All tested compounds, including catechin, epigallocatechin gallate (EGCG), theaflavin, and thearubigin showed low predicted toxicity. Theaflavin showed the strongest binding affinity across multiple targets, particularly against IRAK-4 (−9.8 kcal/mol), TLR4 (−9.2 kcal/mol), and IKK-β (−9.5 kcal/mol), supported by stable hydrogen bonds and hydrophobic interactions.
Conclusion
Among all compounds, theaflavin exhibit strong multi-target binding potential against key inflammatory proteins in periodontitis, followed by EGCG and thearubigin. These findings support their potential as alternative or adjunctive anti-inflammatory agents, although further in vitro and in vivo validation are required.KEYWORDS: periodontitis, tea polyphenols, theaflavin, molecular docking, inflammation, NF-κB pathway
Chronic inflammation contributes to the pathogenesis of many degenerative diseases. Long-term use of conventional anti-inflammatory drugs may be associated with serious adverse effects, prompting the search for new natural candidates. Begonia medicinalis is a plant endemic to Central Sulawesi that is traditionally used to treat fever and joint pain, but its phytochemical profile and molecular mechanisms underlying its potential anti-inflammatory activity have not been scientifically reported. The aim of this study was to identify the secondary metabolite profile of the ethanol extract of B. medicinalis leaves and to assess its molecular interactions with pivotal pro-inflammatory targets, namely cyclooxygenase-2 (COX-2), inducible nitric oxide synthase (iNOS), tumor necrosis factor-alpha (TNF-α), and interleukin-1 beta (IL-1β), using a computational approach. The study combined a laboratory-based phytochemical analysis with in silico analyses, including structure-activity relationship (SAR), absorption, distribution, metabolism, and excretion (ADME), toxicity prediction, molecular docking, and molecular dynamics simulations. B. medicinalis leaves were extracted by maceration using absolute ethanol, and the metabolite profiles were analyzed using gas chromatography-mass spectrometry (GC-MS). Biological activity prediction was performed using PASS Online, pharmacokinetic profiling using SwissADME, toxicity evaluation using ProTox 3.0, and protein-protein interaction analysis using STRING v12.0. Molecular docking was performed using PyRx with AutoDock Vina and visualized using BIOVIA Discovery Studio 2025. GC-MS analysis identified 21 compounds, including palmitic acid, dihomo-γ-linolenic acid, and stigmasterol, which showed predicted anti-inflammatory potential, favorable safety profiles, and acceptable drug-likeness characteristics. Among these compounds, stigmasterol showed favorable predicted binding affinities toward COX-2, iNOS, TNF-α, and IL-1β, while molecular dynamics simulations supported the stability of the resulting complexes over 100 ns. These computational findings suggest that B. medicinalis contains diverse bioactive compounds with potential anti-inflammatory properties. Stigmasterol emerged as the most promising lead candidate against the predicted anti-inflammatory targets, providing a theoretical molecular foundation for the future exploration of B. medicinalis therapeutic potential.
Ni KD. Permatasari, Sri Wahyuningsih, Felisitas M. Podhi et al.· Narra X· 0 citations
This in silico study evaluated 12 bioactive compounds from an ethanolic extract of M. oleifera as potential inhibitors of this molecular target and identified quercetin, apigetrin, chlorogenic acid, ellagic acid, and naringenin as the most promising candidates.
Putri Sabilla, T. Sari· Journal multidisciplinary sc...· 0 citations
Background: Inflammation is the immune system’s first reaction to an injury or infection. Corticosteroids, immunosuppressants, and Non-Steroidal Anti-Inflammatory Drugs (NSAID) often used to treat inflammatory illnesses have serious adverse effects, such as cardiovascular, renal, and gastrointestinal damage. To lessen the negative effects of currently available medications, there is an urgent need to create innovative anti-inflammatory regimens derived from natural sources. Aim: The current study evaluated Ziziphus mauritiana for its anti-inflammatory potential, as it contains numerous bioactive constituents like phenolics, flavonoids, and saponins, which can contribute to the development of safer and cost-effective plant-based therapeutics for the treatment of inflammation. Methods: Methanol, hexane and ethyl acetate leaf extracts were evaluated for anti-inflammatory potential using LPS-stimulated RAW 264.7 macrophages at concentrations of 3-100 µg/mL for 24 hours. Nitric oxide production was evaluated by the Griess assay. Liquid Chromatography- Mass Spectrometry (LC-MS) analysis for characterisation of various phytoconstituents was determined on a Waters Alliance e2695 High Performance Liquid Chromatography (HPLC) system using a gradient of water, acetonitrile, methanol, and acetic acid. Results: Qualitative estimation shows the presence of phenols, triterpenoids, flavonoids and cardiac glycosides in methanol and ethyl acetate extract. In-vitro cytotoxicity evaluation demonstrated that the methanol and ethyl acetate extracts maintained more than 50% cell viability at 3 to 20 µg/mL, whereas the hexane extract showed reduced viability, indicating toxicity. Nitric oxide production in RAW 264.7 macrophages was inhibited significantly by methanol and ethyl acetate extract, with maximum inhibition at a concentration of 20µg/mL. LC-MS profiling of ethyl acetate fraction has shown the presence of various bioactive compounds such as L-carnitine, Delphinidin, caffeine, ononin, saccharopine, sinapine, Kaempferol-7-O-neohesperidoside, fortunellin, diosmin, marein etc. Conclusion: Results indicate that leaves of Z. mauritiana are rich in bioactive compounds and exhibit significant anti-inflammatory potential, mediated by quenching nitric oxide production, highlighting their potential for the development of plant-derived anti-inflammatory medications that are safe to use and have minimal side effects.
Major Findings: Ziziphus mauritiana leaf extract has shown significant anti-inflammatory potential by the inhibition of nitric oxide production in the RAW 264.7 cell line. The anti-inflammatory potential of this plant may be attributed to the presence of various bioactive compounds such as L-carnitine, Delphinidin, caffeine, sinapine, Kaempferol-7-O-neohesperidoside, fortunellin, diosmin, marein, etc., analysed by LC-MS.
Insha Qadir, M. Masoodi· Journal of Natural Remedies· 0 citations
This study provides a systems-level map of PF’s multi-target intervention in OLP, highlighting a composite anti-inflammatory–immune reprogramming–pro-repair axis centered on core inflammatory kinases and proteases.
Among the screened compounds, L114 emerged as the most promising EPCR inhibitor, suggesting that selected phytochemicals may serve as potential lead molecules for developing safer anti-inflammatory therapies targeting EPCR.
Aishwarya Jadhav, Elangbam Singh, Sagar S. Bhayye· International Journal of Dru...· 0 citations
INTRODUCTION
Osteoarthritis (OA) is a prevalent and chronic joint disease characterized by progressive cartilage degeneration and chronic inflammation. Isoliquiritigenin (ISL), a bioactive flavonoid derived from licorice, has demonstrated significant anti-inflammatory potential in various diseases. However, its specific molecular targets and systemic mechanisms in the treatment of OA remain to be fully elucidated. This study aimed to investigate the potential targets and molecular mechanisms of ISL in OA treatment using an integrated pharmacological and experimental approach.
METHODS
Overlapping targets between ISL and OA were identified using multiple public databases. A PPI network was constructed to identify hub genes, followed by GO and KEGG enrichment analyses to predict key signaling pathways. A ceRNA regulatory network was also established. Furthermore, molecular docking was employed to assess the binding stability between ISL and core targets, and the findings were validated through histopathological evaluation (Mankin score) and RT-qPCR analysis in a rabbit ACLT-induced OA model.
RESULTS
A total of 79 shared targets were identified, from which 11 core targets were selected for further investigation. Enrichment analysis revealed that the therapeutic effects of ISL are primarily associated with the MAPK, PI3K-Akt, and mTOR signaling pathways, which are essential for maintaining chondrocyte homeostasis. Molecular docking indicated that ISL exhibits strong binding affinities (all binding energies < -5.0 kcal/mol) for the core targets. In vivo experiments confirmed typical cartilage degradation in the OA group, accompanied by significantly elevated Mankin scores. RT-qPCR results verified the significant differential expression of six core targets (IGF1R, PLAU, EGFR, PTGS2, PPARG, and GSK3B) in the OA cartilage, validating their involvement in OA pathogenesis.
DISCUSSION
In this study, we preliminarily determined the potential therapeutic effects of ISL on OA through its modulation of multiple targets and complex signaling pathways. The integration of network pharmacology and in vivo validation suggests that ISL may exert its anti-OA effects by targeting key inflammatory and metabolic mediators identified in our PPI and ceRNA networks.
CONCLUSION
ISL is predicted to have substantial potential for clinical application in OA treatment. These findings provide a novel theoretical foundation and specific candidate targets for future research into targeted therapeutic strategies for OA.
