Myricitrin, a naturally occurring flavonoid glycoside, exhibits a wide spectrum of pharmacological activities, including anti-bacterial, anti-viral, anti-allergic, antioxidant, anti-diabetic, anti-allodynic, anti-inflammatory, and anti-cancer effects. This study investigates the anticancer potential of myricitrin, isolated from the leaves of Syzygium cumini, against breast cancer-associated molecular targets using an in-silico approach. The primary objectives were to evaluate the compound's compliance with Lipinski's Rule of Five, assess its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profile, and analyze protein–ligand interactions relevant to breast cancer progression and apoptosis regulation. Physicochemical evaluation revealed that myricitrin satisfies Lipinski's Rule of Five, indicating favorable drug-likeness properties for oral bioavailability. ADMET predictions further demonstrated favorable pharmacokinetic and safety profiles. Molecular docking studies revealed that myricitrin exhibited strong binding affinities toward key apoptotic and cell-cycle regulatory proteins, including Caspase 8, NF-κB/p65, CDK4, CDK6, Bcl-2, and Bak. Notably, hydrogen bond interactions and hydrophobic contacts contributed significantly to the stability of these complexes. The interactions with both pro-apoptotic (Caspase 8, Bak) and anti-apoptotic (Bcl-2) proteins suggest a potential dual modulatory mechanism in apoptosis regulation, making myricitrin a promising candidate for targeted breast cancer therapy. The findings provide compelling in-silico evidence for the anticancer potential of myricitrin, supporting its role as a therapeutic lead compound. Further in vitro and in vivo studies are warranted to validate these interactions and establish its clinical applicability. This study highlights myricitrin as a powerful herbal bioactive candidate with potential for the development of novel breast cancer therapeutics.