This study investigates the potential protective effects of chebulagic acid (CA) against endometritis and its underlying molecular mechanisms. Network pharmacology analysis identified 19 potential targets of CA related to endometritis, mainly associated with the mitogen-activated protein kinase (MAPK) signaling pathways. Molecular docking analysis further indicated that MAPK14 and MAPK3 are critical targets of CA, suggesting its potential role in modulating inflammatory responses. In vitro experiments demonstrated that CA at concentrations of 12.5, 25, and 50 µg/mL significantly inhibited the secretion of proinflammatory cytokines interleukin (IL)-1β and IL-6 in lipopolysaccharide (LPS)-stimulated bovine endometrial epithelial cells (bEECs), without affecting cell viability. In vivo, CA treatment mitigated uterine inflammation in an LPS-induced mouse model of endometritis by downregulating high-mobility group box protein 1 (HMGB1) expression and inhibiting the phosphorylation of key signaling molecules, including p65, extracellular signal-regulated kinase (ERK), and p38. These findings suggest that CA exerts significant anti-inflammatory effects in endometritis by modulating the MAPK/NF-κB signaling pathway. Given its potential to suppress excessive inflammatory responses, CA may serve as a promising candidate for the development of novel therapeutic strategies for endometritis.

09 Apr 2025·Anti-Cancer Agents in Medicinal Chemistry

Identification of Active Phytochemicals to Inhibit Signal Transducer and Activator of Transcription 5A (STAT5A) Dimerization for Prostate Cancer Therapy: An In Silico Approach

Article

Author: Mayasa, Vinyas ; Sankaranarayanan, Murugesan ; Manjappa, Arehelli S ; Muzaffar-Ur-Rehman, Mohammed ; Salawi, Ahmad ; Patki, Shalaka R ; Galatage, Sunil T. ; P, Shyam Sundar ; Disouza, John I ; Veerachamy, Alagarsamy

Background:The Src Homology 2 (SH2) domain, the most conserved region of STAT5a/b (aa 573– 712), is crucial for receptor-specific recruitment and STAT5 dimerization, making it a therapeutic target in prostate cancer (PCa).Objectives:This study explored the SH2 domain of STAT5a and carried out the identification of natural STAT5a inhibitors.Methods:Using template-based homology modeling, we constructed the structure of human STAT5a (VP1P) and compared it with its 3D crystal of the STAT5a protein obtained from the RCSB database and the model generated by the AlphaFold database. In this study, we carried out molecular docking studies using AutoDock Vina on the top 500 natural compounds identified through a pharmacophore search of the ZINC database using ZINCPharmer. Furthermore, the top ten compounds with the highest binding energies were evaluated for their drug-likeness and ADMET properties using SWISS ADME and ProTox-II, followed by 100 ns molecular dynamics (MD) simulations using the Desmond module of the Schrodinger suite.Results:Docking studies revealed Pedunculagin (-10.5 kcal/mol), Folic acid (-10.1 kcal/mol), Chebulinic acid (- 10.0 kcal/mol), Chebulagic acid (-9.8 kcal/mol), and Oleandrin (-9.8 kcal/mol) as the top candidates, compared to the STAT5 inhibitor (Phase-II Clinical Trial) (-8.5 kcal/mol). ADMET analysis confirmed their safety profiles. MD simulations showed stable protein-ligand complexes, with all compounds interacting with the conserved Arg638 residue at the active site, similar to the STAT5 inhibitor.Conclusion:Pedunculagin demonstrated the strongest binding energy and stability, making it a promising candidate for further development as a novel lead compound to disrupt STAT5a/b dimerization in PCa therapy.

01 Apr 2025·Journal of Ethnopharmacology

Establishment of an efficacy-oriented quality grading framework for herbal medicines: Phyllanthus emblica as an example

Article

Author: Zhang, Yiwen ; Zhang, Qian ; Li, Qing ; Xu, Xuege ; Xu, Huarong ; Yang, Junjie ; Qu, Jiameng ; Xu, Li

ETHNOPHARMACOLOGICAL RELEVANCEQuality control is a powerful method for ensuring the effectiveness and safety of herbal medicines. Phyllanthus emblica L. fruit (PE) has been extensively used in both Ayurvedic and traditional Chinese medicine. However, the current Indian and Chinese pharmacopeias set a minimum concentration threshold of gallic acid to identify qualified PE samples, without providing a clear framework to distinguish superior-quality PE samples.AIM OF THE STUDYTo establish an efficacy-oriented quality grading framework for herbal medicines, using PE, a medicinal plant known for its hepatoprotective activity, as an example.METHODSFirst, a mouse model of alcohol-induced liver injury was developed to evaluate the hepatoprotective effects of PE. Second, a combined strategy of serum pharmacochemistry, network pharmacology, metabolomics and experimental validation was employed to identify key quality markers (Q-markers) linked to the hepatoprotective effects of PE. Finally, PE samples from different sources were collected to assess their hepatoprotective activities and Q-marker concentrations. A discriminant analysis model was then developed to classify PE samples into different quality grades by using Q-marker concentration as the predictive factor and hepatoprotective activity as the evaluation criterion.RESULTSPE significantly alleviated liver damage, as evidenced by a reduction in pathological abnormalities and serum aminotransferase levels. Six hepatoprotective Q-markers in PE were identified and verified, including gallic acid, methyl gallate, corilagin, chebulagic acid, ellagic acid and quercitrin. Significant variability in Q-marker concentrations and hepatoprotective effects was observed among different sources of PF samples, and a discriminant analysis model accurately classified PE samples into distinct quality grades.CONCLUSIONSThis study successfully established an efficacy-oriented quality grading framework for PE, providing a methodological approach for the quality classification of herbal medicines.

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Indication	Highest Phase	Country/Location	Organization	Date
Influenza A virus infection	Preclinical	Canada	Simon Fraser University	24 Jun 2020

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