Investigation Of Molecular Docking Of Citric Acid, Mannitol And Ecobin Compounds On Aromatase Enzyme Inhibition In Breast Cancer Treatment

Background and purpose : As the most frequent tumor worldwide, breast cancer continues to be a global public health concern. The enzyme that limits the rate of estrogen biosynthesis is called aromatase. ۱۷β-estradiol (E۲), the physiologically active form of estrogen, functions via binding to its receptors, estrogen receptor-α (ERα) and estrogen receptor-β.This study aims to investigate bioinformatically the effects of citric acid, mannitol and ecobin compounds in inhibiting the aromatase enzyme, which is a key enzyme involved in the biosynthesis of estrogen in normal and cancer cells, It plans to take an effective step in the treatment of breast cancer.Methods: In this study, Discovery Studio, Chimera, Hyperchem and Hdock online server software were used to investigate how the compound binds to the active site of the enzyme, draw the chemical structure of compounds, optimize energy, study docking and final analysis. became.Findings: The studied compounds are able to occupy the active site of the enzyme, and the binding energy level in citric acid was -۱۲۷.۴۱, mannitol -۱۱۵.۵۴, and ecobin -۱۶۵.۵۵.Conclusion: Considering the relatively high effectiveness of the compounds in the bioinformatics study, the effects of these compounds can be analyzed in vitro and in vivo for additional investigations.

کلیدواژه ها:

Breast cancer ، molecular docking ، aromatase enzyme ، inhibitory compounds