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Life sciences · Journal article
Trends in Natural Products Research · October 4, 2026
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Transforming Growth Factor-β1 (TGF-β1) is an important cytokine involved in the regulation of cellular processes such as proliferation, differentiation, immune response, and extracellular matrix production. However, abnormal activation of TGF-β1 has been associated with fibrosis, cancer progression, and chronic inflammatory diseases, making it an important therapeutic target This study aimed to identify potential natural inhibitors of TGF-β1 from phytochemicals derived from Hyptis verticillata using molecular docking analysis. Phytochemical compounds reported in Hyptis verticillata were retrieved from PubChem database and prepared for docking studies. The crystal structure of TGF-β1 was obtained from the Protein Data Bank and molecular docking was performed using AutoDock Vina. Binding affinities and molecular interactions between the ligands and receptor were analysed. The docking results revealed binding scores ranging from −4.0 to −7.4 kcal/mol. Among the screened compounds, Oleanolic acid exhibited the strongest binding affinity (−7.4 kcal/mol), followed by Aromadendr-1(10)-en-9-one (−6.3 kcal/mol) and Dehydropodophyllotoxin (−6.1 kcal/mol). These compounds demonstrated favourable interactions within the receptor binding site, suggesting potential inhibitory activity against TGF-β1 signalling. The findings indicate that phytochemicals from Hyptis verticillata, particularly Oleanolic acid, may serve as promising lead compounds for the development of antifibrotic and anticancer therapies. Further experimental studies are recommended to validate their biological activity and therapeutic potential.