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Molecular Docking of Brazilin from Secang Wood Plant (Caesalpinia sappan L.) as an Anti-Breast Cancer

al Kimiya: Jurnal Ilmu Kimia dan Terapan · Vol. 11 No. 1 (2024) · hlm. 68–76

DOI
10.15575/ak.v11i1.35590
ISSN
2407-1927, 2407-1897
Terbit
2024-08-01
Penerbit
Department of Chemistry, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung
Bahasa
eng

Abstrak

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.

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  • Universitas Halu Oleo
  • UIN Sunan Ampel Surabaya
  • Hasanuddin University
  • Politeknik Pertanian Negeri Samarinda
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Muhammad YusufUniversitas Halu Oleo4
Shinta KusumawardaniAfiliasi tidak diketahui4
Toto SubrotoAfiliasi tidak diketahui2
Mia Tria NoviantiAfiliasi tidak diketahui2
Clara ClaudiaAfiliasi tidak diketahui2
Elsa DestianaAfiliasi tidak diketahui2
Rista AwaliaAfiliasi tidak diketahui2
Taufik Ramdani TohariAfiliasi tidak diketahui2
Reza RahmatullohAfiliasi tidak diketahui1
Mukhammad Iqbal IbrahimAfiliasi tidak diketahui1
Maya Rini HandayaniAfiliasi tidak diketahui1
Nur Cahyo Hendro WibowoAfiliasi tidak diketahui1
Sri Rejeki UripAfiliasi tidak diketahui1
Anastasia PudjitriherwantiAfiliasi tidak diketahui1
Abdul MuhidUIN Sunan Ampel Surabaya1
R, M. Fairuz RosyidAfiliasi tidak diketahui1
Adtman A. HasanAfiliasi tidak diketahui1
Rima HandiyaniAfiliasi tidak diketahui1
Idar IdarAfiliasi tidak diketahui1
Elis NurhasanahAfiliasi tidak diketahui1
Andi AmriHasanuddin University1
Imron ImronPoliteknik Pertanian Negeri Samarinda1
Agung AsroriAfiliasi tidak diketahui1
Otong Zenal ArifinAfiliasi tidak diketahui1
Dessy Nurul AstutiAfiliasi tidak diketahui1
Neni NurainyAfiliasi tidak diketahui1
Yosua YosuaAfiliasi tidak diketahui1
Elza Nurrachmanita SyafrudinAfiliasi tidak diketahui1
Sigit PurnamaAfiliasi tidak diketahui1
Sugeng SugiyonoAfiliasi tidak diketahui1
Tulus MusthofaAfiliasi tidak diketahui1
Abdullah Syahid RobbaniAfiliasi tidak diketahui1
Ahmad Zaki AnnafiriAfiliasi tidak diketahui1
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Sumber metadata: OAI-PMH (metadata jurnal) https://journal.uinsgd.ac.id/index.php/ak/oai, pertama di-harvest 7 Nov 2026, terakhir terlihat 8 Nov 2026.
Metadata asli (oai_dc) 
<oai_dc:dc xmlns="http://www.openarchives.org/OAI/2.0/" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/  http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
	<dc:title xml:lang="en-US">Molecular Docking of Brazilin from Secang Wood Plant (Caesalpinia sappan L.) as an Anti-Breast Cancer</dc:title>
	<dc:creator>Astriany, Dewi</dc:creator>
	<dc:creator>Baroroh, Umi</dc:creator>
	<dc:creator>Umam, Khotibul</dc:creator>
	<dc:subject xml:lang="en-US">brazilin</dc:subject>
	<dc:subject xml:lang="en-US">secang</dc:subject>
	<dc:subject xml:lang="en-US">molecular docking</dc:subject>
	<dc:subject xml:lang="en-US">receptor</dc:subject>
	<dc:subject xml:lang="en-US">breast cancer</dc:subject>
	<dc:description xml:lang="en-US">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.</dc:description>
	<dc:publisher xml:lang="en-US">Department of Chemistry, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung</dc:publisher>
	<dc:date>2024-08-01</dc:date>
	<dc:type>info:eu-repo/semantics/article</dc:type>
	<dc:type>info:eu-repo/semantics/publishedVersion</dc:type>
	<dc:format>application/pdf</dc:format>
	<dc:identifier>https://journal.uinsgd.ac.id/index.php/ak/article/view/35590</dc:identifier>
	<dc:identifier>10.15575/ak.v11i1.35590</dc:identifier>
	<dc:source xml:lang="en-US">al Kimiya: Jurnal Ilmu Kimia dan Terapan; Vol. 11 No. 1 (2024): al Kimiya: Jurnal Ilmu Kimia dan Terapan; 68-76</dc:source>
	<dc:source>2407-1927</dc:source>
	<dc:source>2407-1897</dc:source>
	<dc:source>10.15575/ak.v11i1</dc:source>
	<dc:language>eng</dc:language>
	<dc:relation>https://journal.uinsgd.ac.id/index.php/ak/article/view/35590/11209</dc:relation>
	<dc:rights xml:lang="en-US">Copyright (c) 2024 Dewi Astriany, Umi Baroroh, Khotibul Umam</dc:rights>
</oai_dc:dc>