The present study aimed to evaluate the anti-cancer potential of Bacopa monnieri phytocompounds against breast cancer using in silico validation. Thirteen phytocompounds from Bacopa monnieri, along with two conventional anti-cancer drugs, were selected for virtual screening to identify novel therapeutics. Drug-likeness, molecular docking, ADMET, and DFT analyses were performed. Among the screened compounds phytocompounds from Bacopa monnieri satisfied all drug-likeness criteria, while standard drugs showed drug-likeness rule violations. Docking against three breast cancer targets—estrogen receptor, human placental aromatase cytochrome P450, and poly ADP-ribose polymerase—revealed docking scores from -6.8 to -10.9 kcal/mol for phytocompounds, compared to -8.5 to -9.1 kcal/mol for standard drugs. ADMET and bioactivity assessments highlighted asiaticoside, bacoside A, and brahmic acid as having excellent pharmacokinetic and bioactivity profiles relative to reference drug tamoxifen. These findings suggest that asiaticoside, bacoside A, and brahmic acid exhibit distinct anti-cancer properties necessitates further preclinical studies to explore their potential as novel breast cancer therapies.
