Exploring the Anti-Breast Cancer Potential of Chalcomoracin, Guangsangon E, and Morushalunin: A Computational Analysis of Compounds from Morus sp.
| Autor: | Rani Wardani Hakim, Rizky Clarinta Putri, Wilzar Fachri, Fadilah Fadilah, Desak Gede Budi Krisnamurti, Rizki Fitriani, Euis Holisotan Hakim, Dewi Wulansari |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | International Journal of Technology, Vol 14, Iss 7, Pp 1586-1595 (2023) |
| Druh dokumentu: | article |
| ISSN: | 2086-9614 2087-2100 |
| DOI: | 10.14716/ijtech.v14i7.6707 |
| Popis: | 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 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 (PDB ID: 5two) human proteins. The results showed that Chalcomoracin and Guangsangon E had binding capabilities to both PD-1 and PPAR, while Morushalunin interacted exclusively with PD-1 protein. The interaction between Guangsangon E and PPAR was -12.29 (Kcal/mol), and for Chalcomoracin with PPAR, 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 two important proteins in breast cancer. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|