Computational evaluation of anticancer potential of Pleurotus sajor- caju derived bioactive compounds against breast cancer targets using virtual screening

Breast cancer remains a major worldwide health challenge, with approximately 2.3 million new cases reported yearly. Pleurotus sajor-caju, a nutritionally rich edible mushroom, is a potential source of bioactive compounds with anticancer properties. This study aimed to computationally evaluate mushroom-derived compounds against key breast cancer targets using network pharmacology, molecular docking, and ADMET analysis. Protein–protein interaction analysis identified ten hub proteins, including CDKN2A, ERBB2, BRCA1, TP53, ESR1, CDH1, EGF, PTEN, EGFR, and MYC. Among the screened compounds, ethyl iso-allocholate and benzyl butyl phthalate showed strong and consistent binding affinities across multiple targets, ranging from − 5.7 to − 8.0 kcal/mol and − 4.5 to − 8.1 kcal/mol, respectively. Comparable to those of standard drugs such as capecitabine (− 5.0 to − 8.2 kcal/mol) and veliparib (− 5.4 to − 8.5 kcal/mol). Ethyl iso-allocholate reduced RMSF fluctuations of receptor tyrosine-protein kinase erbB-2 by ~ 20–30% compared to the apo form, indicating superior structural stabilization over benzyl butyl phthalate. Additionally, both compounds exhibited favourable pharmacokinetic profiles, including high intestinal absorption (> 95%) and non-carcinogenic properties in ADMET predictions. This study offers a novel multi-target computational framework for evaluating Pleurotus sajor-caju-derived compounds against breast cancer. Overall, these findings highlight ethyl iso-allocholate and benzyl butyl phthalate as promising multi-target inhibitors, warranting subsequent experimental validation for breast cancer therapeutics.