Effective cancer treatment is currently the number one challenge to human health. To date, several treatment methods have been introduced for cancer cell targeting. Among the proposed new methods for attacking cancer cells, nanotechnology has attracted much attention. Hence, various nanocarriers have been developed for targeted delivery of available drugs and improve their effectiveness against malignant cells. The PLA–PEG functionalised with folic acid (PLA–PEG‐FA) is one of the nanocarriers with a limited range of applications for targeting cancer cells. In this investigation, different types of in‐ silico methods such as molecular docking approach, molecular dynamics simulation and free energy calculations are employed to characterise the carriers studied. The effectiveness of PLA–PEG‐FA and PLA–PEG in delivering Letrozole as an aromatase inhibitor in cancer cells is examined. It is found that in the presence of folic acid, the stability and cell membrane permeability of nanomicelle are increased. Therefore, PLA– PEG‐FA can be considered as a versatile carrier that can increase the effectiveness of aromatase inhibitors (such as Letrozole) and reduce their side effects.
