Recently, Liang et al. developed a drug delivery nanovehicle incorporating an anticancer compound targeting the HER2 receptor in breast cancer . The nanovehicle comprises a biodegradable polymeric core (e.g., PLGA), encapsulating the drug payload, and a lipid envelope for stability . It is functionalized with cascaded aptamers for HER2 targeting and precision drug release in HER2-overexpressing breast cancer . Therapeutic compounds can be delivered directly to specific cells or tissues using a nanovehicle, which is a nanoscale carrier. By increasing stability, lowering adverse effects, and permitting controlled, site-specific release, it improves drug delivery, increasing therapy effectiveness and limiting harm to healthy cells. The cartoon representation of their drug delivery method is shown in Figure . The interior of the nanovehicle contains a protamine-aptamer complex that binds to epigallocatechin gallate (EGCG-an anticancer medication), while the surface comprises a HER2 affinity aptamer. Protamine is described as a cationic protein that helps condense nucleic acids within the nanovehicle, facilitating efficient cellular uptake. Green tea contains a polyphenol called EGCG, which has antioxidant qualities. It works by stopping cell division and triggering death, especially by focusing on cancer cells' PI3K/AKT and NF-κB pathways. The nanovehicle is a carrier that is bound to cancer cells and transports the anticancer medication into them. We hypothesize that the surface aptamer binds to the specific site of the HER2+ receptor and could help detect cancer cells. Additionally, we suggest that unique interactions between ATP and the aptamer-protamine complex within the cell influence the interior aptamer's anticancer drug release mechanism. We conducted in silico investigations to estimate these aptamers' three-dimensional structure and interactions with HER2 and protamine. We discovered that the surface aptamer creates a particular linear shape necessary for HER2 receptor interactions. The inner aptamer is small and forms a patterned structure with the protamine, releasing EGCG into the cytoplasm in the presence of abundant cytoplasmic ATP. These findings will contribute to studying aptamer-receptor binding and cancer medication release mechanisms and developing a possible medication delivery platform that is biologically safe and has great transport accuracy. Protamine-bound drug formulations use the naturally occurring, positively charged peptide protein protamine to bind and stabilize specific medications, especially negatively charged ones like heparin or nucleic acids . This idea improves medications' administration, bioavailability, or therapeutic profile by taking advantage of the potent ionic interactions between the negatively charged medicines and the positively charged protamine .