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<p>Around the world, breast cancer is among the most common causes of death, especially in women. Estrogen receptor alpha is mostly found in the mammary glands of females; its hyperactivation in breast tissue causes the development of tumors in the breast. Approximately 70% of cases have positive estrogen receptor alpha breast cancer. Different kinds of drugs are used in hormonal therapy for Estrogen receptor alpha-positive breast cancer. But along with their benefits, there are also adverse side effects of these drugs. In this study, we screened 350 <i>Agelas</i> marine sponge-derived compounds against estrogen receptor alpha. After initial checks, a total of 114 compounds were selected based on Lipinski rule and 3D structure availability. Molecular docking of the 114 compounds with estrogen receptor alpha was performed and visualized with the help of AutoDock Vina Tool, PyMOL, and Biovia Discovery Studio Visualizer 2021. CASTp 3.0 webserver was used to predict the active site of estrogen receptor alpha, and pharmacokinetic properties of the compounds were analyzed through ADMETlab 2.0 and SwissADME webserver. The top selected docked complexes showed binding energies between − 9.3 and − 10.1&#xa0;kcal/mol. Some key hydrogen and hydrophobic interactions with the estrogen receptor alpha through the amino acid residues ASP351, LEU346, LEU387, LEU525, LEU536, ALA350, TRP383, GLU353, MET388, LEU354, LEU349, LEU384, LEU391, MET528, and MET343 were noted. This investigation showed that the compounds, S1 and S7–S10, showed comparatively favorable predicted ADMET profiles and have shown significant absorption, and metabolism values.</p>

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In-silico investigation of Agelas marine sponge-derived bioactive compounds as inhibitors of estrogen receptor alpha against breast cancer

  • 期刊论文

  • 发表日期：

    2026年6月30日

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  • Mouzma Amjad,
  • Muhammad Waqas,
  • Aisha Jamshed,
  • Ali Haidar Gormani,
  • Erum Zafar

摘要

Around the world, breast cancer is among the most common causes of death, especially in women. Estrogen receptor alpha is mostly found in the mammary glands of females; its hyperactivation in breast tissue causes the development of tumors in the breast. Approximately 70% of cases have positive estrogen receptor alpha breast cancer. Different kinds of drugs are used in hormonal therapy for Estrogen receptor alpha-positive breast cancer. But along with their benefits, there are also adverse side effects of these drugs. In this study, we screened 350 Agelas marine sponge-derived compounds against estrogen receptor alpha. After initial checks, a total of 114 compounds were selected based on Lipinski rule and 3D structure availability. Molecular docking of the 114 compounds with estrogen receptor alpha was performed and visualized with the help of AutoDock Vina Tool, PyMOL, and Biovia Discovery Studio Visualizer 2021. CASTp 3.0 webserver was used to predict the active site of estrogen receptor alpha, and pharmacokinetic properties of the compounds were analyzed through ADMETlab 2.0 and SwissADME webserver. The top selected docked complexes showed binding energies between − 9.3 and − 10.1 kcal/mol. Some key hydrogen and hydrophobic interactions with the estrogen receptor alpha through the amino acid residues ASP351, LEU346, LEU387, LEU525, LEU536, ALA350, TRP383, GLU353, MET388, LEU354, LEU349, LEU384, LEU391, MET528, and MET343 were noted. This investigation showed that the compounds, S1 and S7–S10, showed comparatively favorable predicted ADMET profiles and have shown significant absorption, and metabolism values.