In silico extraction and screening of apoptosis-activating peptides from milk with the aim of optimizing cancer treatment

Bioactive peptides are a group of biological molecules that are naturally present in the structure of proteins and to have biological activity, they must first be released by the proteolysis process. Studies have shown that these peptides have a wide role in the treatment of human diseases, including cancer. Using peptides as anti-cancer drugs is a better alternative for treatment because they specifically target cancer cells and have fewer toxic effects on normal tissues. The aim of this research is to identify the bioactive peptides of milk and to introduce new and potential therapeutic peptides for cancer treatment based on this huge source of proteins and peptides. With this aim, first the protein content of milk (including 7 proteins) was identified and bioactive peptides were extracted from this source. The three-dimensional structure of the peptides was predicted and the library (including 118 peptides) was constructed. Then, 9 main proteins targeted for cancer treatment were identified and their interaction with peptides extracted by docking and virtual screening methods was investigated. Finally, the physicochemical properties of the potential therapeutic peptides were analyzed. The results of research led to the identification of 10 potential therapeutic peptides extracted from milk, which have more power in stopping the function of BCL2 and GSTA proteins as cancer therapeutic targets compared to well-known and widely used inhibitors. The two mentioned proteins play a very important role in the escape of cancer cells from apoptosis, drug resistance to platinum-based drugs, and chemical carcinogenesis.