Prediksi In Silico Aktivitas Antikanker Payudara dari Metabolit Sekunder Tanaman Babandotan (Ageratum conyzoides L.)
Keywords:
Ageratum conyzoides L, breast cancer, in silico studyAbstract
Background: Cancer is a disease in which cells can grow and develop uncontrollably in specific areas of the body, and are malignant, capable of attacking and destroying surrounding tissues. Breast cancer in women has surpassed lung cancer as the most commonly diagnosed cancer. Receptors involved in breast cancer treatment include estrogen and progesterone receptors. Objective: This study aims to explore the potential of compounds in the Ageratum conyzoides L. as candidates for new anti-cancer drugs through molecular docking on estrogen and progesterone receptors. Methods: Molecular docking methods were used to analyze the interactions of 33 compounds from Ageratum conyzoides with estrogen (PDB: 5W9C) and progesterone (PDB: 1ZUC) receptors, with cyclophosphamide as a reference drug. Conclusion: The results indicate that the compound kaempferol has the lowest binding energy on receptor 1ZUC, while stigmasterol has the lowest binding energy on receptor 5W9C compared to the reference and natural ligands. Molecular dynamics simulations confirmed the stability of these compounds over 100 ns. These findings suggest that compounds in the babandotan plant have promising potential as anti-breast cancer agents for further development in breast cancer treatment.
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