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All Journal al Kimiya : Jurnal Ilmu Kimia dan Terapan
Dewi Astriany
Sekolah Tinggi Farmasi Indonesia
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry

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Journal : al Kimiya : Jurnal Ilmu Kimia dan Terapan

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Molecular Docking of Brazilin from Secang Wood Plant (Caesalpinia sappan L.) as an Anti-Breast Cancer Dewi Astriany; Umi Baroroh; Khotibul Umam
al Kimiya: Jurnal Ilmu Kimia dan Terapan Vol 11, No 1 (2024): al Kimiya: Jurnal Ilmu Kimia dan Terapan
Publisher : Department of Chemistry, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15575/ak.v11i1.35590

Abstract

Breast cancer is a disease characterized by abnormal cell growth, which can invade adjacent tissues or metastasize to other organs. Secang (Caesalpinia sappan L.) is a plant that has been used as an alternative medicine for a variety of health conditions, including some types of cancer. This study aims to determine whether the brazilin compound found in secang wood can interact with the target receptors estrogen alpha, 17-β-HSD-1, and NUDT5, potentially serving as an anticancer candidate. Molecular docking simulations were employed to identify the molecular interactions of brazilin against estrogen receptor alpha (ERα) (PDB ID: 3ERT), 17β-HSD-1 (PDB ID: 3HB5), and NUDT5 (PDB ID: 5NQR) using AutoDockTools software. The results showed that the best free-binding energy (ΔG) value obtained for brazilin against the 17-β-HSD-1 receptor was -9.16 kcal/mol, with an inhibition constant of 192.45 nM. The ΔG value of brazilin with estrogen alpha was -6.68 kcal/mol, and the ΔG value for brazilin against NUDT5 was -4.8 kcal/mol. Brazilin has a higher potency compared to innate ligands based on the docking result of estrogen alpha receptor and NUDT5. Some structural similarities and interactions occurred between the amino acids GLY186 and TYR155 in brazilin with the binding of amino acids formed in the innate ligand against the 17-β-HSD-1 receptor, thus showing similar affinity to the 17-β-HSD1 receptor. In silico approaches provided valuable insights into the potential of brazilin as an anti-breast cancer agent.
Co-Authors Khotibul Umam Umi Baroroh