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<p>Diffuse midline glioma (DMG) is one of the most aggressive and lethal pediatric brain tumors, with limited treatment options and poor prognosis. In this study, a library of 548 marine algae-derived compounds was systematically screened using an integrated computational approach, including molecular docking, quantum mechanical (QM) calculations, ADMET profiling, PASS prediction, molecular dynamics (MD) simulations, and MM/GBSA analysis. Four lead compounds were identified based on their superior binding affinities to the polycomb group ring finger 4 (PCGF4) protein (-8.505 to -8.568&#xa0;kcal/mol) compared to the control (-8.125&#xa0;kcal/mol). Reactivity assessments using hardness and softness parameters further supported their potential bioactivity. The selected compounds exhibited favorable pharmacokinetic properties and were predicted to have anticancer activity. Molecular dynamics simulations demonstrated their conformational stability and robust interaction patterns with PCGF4, while post-simulation MM/GBSA analysis confirmed strong binding free energies. These results highlight these marine algae-derived compounds as promising therapeutic candidates targeting epigenetic regulators in DMG and provide a strong rationale for further experimental validation.</p>

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In-silico Exploration of Marine Algae-derived Compounds as the Potential Inhibitors of Polycomb Group Ring Finger 4 Protein

  • 期刊论文

  • 发表日期：

    2026年3月19日

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  • Md Al Saber,
  • Sowmitro Das,
  • S. M. Istiaque Hamim,
  • Sadia Jannat Tauhida,
  • Kazi Sneha Chhando,
  • Partha Biswas,
  • Mohaimenul Islam Tareq,
  • Faria Khondokar Noumi,
  • Shaharia Akter Borsha,
  • Labib Sahariar Siam,
  • Roney Miah,
  • Md. Nazmul Hasan

摘要

Diffuse midline glioma (DMG) is one of the most aggressive and lethal pediatric brain tumors, with limited treatment options and poor prognosis. In this study, a library of 548 marine algae-derived compounds was systematically screened using an integrated computational approach, including molecular docking, quantum mechanical (QM) calculations, ADMET profiling, PASS prediction, molecular dynamics (MD) simulations, and MM/GBSA analysis. Four lead compounds were identified based on their superior binding affinities to the polycomb group ring finger 4 (PCGF4) protein (-8.505 to -8.568 kcal/mol) compared to the control (-8.125 kcal/mol). Reactivity assessments using hardness and softness parameters further supported their potential bioactivity. The selected compounds exhibited favorable pharmacokinetic properties and were predicted to have anticancer activity. Molecular dynamics simulations demonstrated their conformational stability and robust interaction patterns with PCGF4, while post-simulation MM/GBSA analysis confirmed strong binding free energies. These results highlight these marine algae-derived compounds as promising therapeutic candidates targeting epigenetic regulators in DMG and provide a strong rationale for further experimental validation.