همایش ملی بیوانفورماتیک ایران

صفحه اصلی / 4th international edition and 13th Iranian Conference on Bioinformatics

Exploring the Anticancer Potential of Flavonoids from Morus alba Against Breast Cancer: An In Silico Approach

نویسندگان :

Kimia Asadi¹ Negar Ghaleh Navi² Ehsan Karimi³

1- Islamic Azad University of Mashhad 2- Islamic Azad University of Mashhad 3- Islamic Azad University of Mashhad

کلمات کلیدی :

Breast Cancer،Morus alba،Flavonoids،Molecular Docking،In Silico

چکیده :

Morus alba, commonly known as white mulberry, is a Moraceae family plant widely used in traditional Chinese medicine. The leaves, bark, and fruit of this plant have been valued for their various medicinal properties, including antibacterial, anti-inflammatory, anti-cancer, anti-obesity, antidiabetic, and antioxidant effects (Batiha and Teibo, 2023). Morus alba contains a variety of compounds, such as tannins, saponins, triterpenes, phenolics, flavonoids, benzofuran, anthocyanins, anthraquinones, aromatic compounds, and minerals (Gryn-Rynko and Bazylak, 2016). Previous studies have shown that the fruit of Morus alba possesses anti-cancer properties, largely attributed to its high concentration of bioactive compounds, particularly flavonoids (Zhumabayev and Zhakipbekov, 2024). Flavonoids exhibit a range of biological activities, including the inhibition of proliferation, cell cycle arrest, induction of apoptosis, antioxidant effects, and anti-metastatic properties (Wen and Fang, 2021). They play a significant role in regulating cell proliferation, invasion, angiogenesis, and oxidative stress. Consequently, flavonoids have become subjects of considerable interest in drug discovery research. Recent studies indicate that natural compounds, such as flavonoids, show promising outcomes with fewer side effects compared to conventional treatments (Slika and Mansour, 2022). Breast cancer is one of the most prevalent types of cancer affecting women worldwide (Ke and Wang, 2021). Caspase-3 is a crucial target in the development of anticancer drugs, as its cleavage and activation lead to the apoptosis of cancer cells (Eskandari and Eaves, 2022). In this study, we evaluate the binding affinities of the main flavonoids found in Morus alba—specifically rutin, morin, quercetin, and myricetin—against the caspase-3 protein. The 3D structure of the caspase-3 protein (PDB ID: 2XYP) was obtained from the RCSB Protein Data Bank, while the 3D structures of rutin, morin, quercetin, and myricetin were downloaded from the PubChem database (PubChem CID: 5280805, 5281670, 5280343, and 5281672, respectively). We employed iGEMDOCK (version 2.1) to conduct molecular docking, utilizing the following docking accuracy parameters: a population size of 300, 70 generations, and 3 solutions. Docking scores (DOS) represent the estimated interaction energy between the ligands and the protein, with more negative scores indicating higher binding affinity (Bhowmik and Nandi, 2021). The interaction between the caspase-3 protein and four selected ligands was investigated. The calculated energy levels for the ligands were as follows: Rutin (-104.15), Morin (-101.85), Quercetin (-97.96), and Myricetin (-99.31). These energy values indicate that the ligand with the highest negative energy affinity will exhibit a stronger binding affinity to the protein. Based on our results, rutin is the most effective ligand for the caspase-3 protein among the flavonoids studied, showing great potential as a candidate for developing caspase-3-targeted anticancer agents. Future studies should focus on validating these findings and exploring the mechanisms underlying the interactions between the ligands and the protein.