A recent study published in Molecular & Cellular Toxicology explores the anticancer potential of secondary metabolites derived from medicinal fungi against DNA polymerase β (Pol β)—a key enzyme involved in DNA repair and liver cancer progression.
Using a computational pipeline that screened 1,830 mushroom-derived compounds from the MEFSAT database, the researcher performed molecular docking, MM-GBSA binding energy calculations, and density functional theory (DFT) analysis to evaluate binding strength and electronic properties.
Among the tested metabolites, Phellibaumin A (from Sanghuangporus baumii) showed the strongest binding affinity within the DNA-binding pocket of Pol β, indicating potential to block tumor-associated DNA repair mechanisms. Other notable candidates included Eriodictyol, Flazin, Daldinone B, and Catechin. In silico toxicity and ADMET analysis highlighted Phellibaumin A for its low hepatotoxicity and favorable oral bioavailability.
These results demonstrate that medicinal mushroom metabolites can be valuable sources for developing new liver cancer therapies by targeting DNA repair pathways. The study calls for further experimental validation to translate these computational findings into clinical applications.
Reference
Berisha, A. (2025). Medicinal fungi-derived secondary metabolites as potential inhibitors of DNA polymerase beta: a computational approach against liver cancer. Molecular & Cellular Toxicology, 1–15. https://doi.org/10.1007/s13273-025-00580-9
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