Özet:

Turkish propolis has gained significant attention in the medical field due to its diverse biological activities, which are influenced by geographical origin and plant sources. This study aimed to explore the anticancer activity and active mechanism of Turkish propolis collected from the Trabzon region against HL-60 myeloid cancer cells. Computational calculations using the Schrödinger 2021-4 small molecule drug discovery suite were performed, and the three-dimensional structure of caspase-3 (PDB ID: 2C1E) and procaspase-3 (PDB ID: 4JQY) were obtained from the Protein Data Bank. Molecular docking simulations were conducted to investigate the binding pose of the propolis' active ingredients within the caspase-3 binding site and also allosteric site of procaspase-3. The identified binding sites were utilized, and the natural compounds present in the propolis extract, including quercetin, caffeic acid, campherol, galangin, naringenin, and chrysin, were prepared using the LigPrep module. The docking results revealed significant interactions of the active ingredients with amino acid residues in the caspase-3 binding site, highlighting the potential role of ARG207, GLN161, GLY122, and HIE122 in modulating caspase-3 activity. Additionally, in the site-3 binding region, quercetin, kaempferol, and galangin exhibited specific interactions with CYS170 and LYS260. Furtheremore all polyphenolic compouds make several interactions with crucial amino acid residues, especially ARG164 and TYR197 in allosteric site of procaspase-3. These findings provide valuable insights into the active mechanism of Turkish propolis against HL-60 myeloid cancer cells through its interactions with caspase-3 and procaspase-3. Further experimental validation is required to confirm the functional significance of these interactions and their potential as effective anticancer agents. This study contributes to the understanding of Turkish propolis' anticancer potential and supports its potential use as a therapeutic agent against HL-60 myeloid cancer cells.

Anahtar Kelimeler: