Exploring the Anti-Breast Cancer Potential of Chalcomoracin, Guangsangon E, and Morushalunin: A Computational Analysis of Compounds from Morus sp.

Morus sp is a plant containing polyphenol compounds such as Chalcomoracin, Morushalunin, and Guangsangon E. These compounds play a crucial role in modifying proteins and signaling pathways that influence the progression of cancer cells, including breast cancer. Therefore, this study aimed to analyze the interaction between Chalcomoracin, Morushalunin, and Guangsangon E on PD-1 and PPAR-γ proteins as well as determine the physicochemical and pharmacological properties of these compounds. To achieve this, molecular docking was conducted on PD-1 (PDB ID: 57w9) and PPAR-γ (PDB ID: 5two) human proteins. The results showed that Chalcomoracin and Guangsangon E had binding capabilities to both PD-1 and PPAR-γ, while Morushalunin interacted exclusively with PD-1 protein. The ΔG_binding interaction between Guangsangon E and PPAR-γ was -12.29 (Kcal/mol), and for Chalcomoracin with PPAR-γ, it was -5.69 (Kcal/mol). Docking scores for Chalcomoracin, Morushalunin, and Guangsangon E on PD-1 were -6.21 kcal/mol, -8.91 kcal/mol, and -9.28/kcal/mol, respectively. Based on PASS analysis, Morushalunin had potential as an HIF1a-inhibitor, while Chalcomoracin demonstrated activity as an MMP-9 expression inhibitor. Guangsangon E showed activity on both proteins. Additionally, drug-likeness score (DLS) for Chalcomoracin, Morushalunin, and Guangsangon E were 1.14, 1.09, and 0.79, respectively. These concluded that the compounds could effectively interact with PD-1 and PPAR-γ, two important proteins in breast cancer.