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<p>Atherosclerosis, marked by plaque accumulation in the arterial walls, is a major contributor to cardiovascular diseases. This condition is aggravated by foam cell formation, which occurs when macrophages interact with oxidised low-density lipoprotein (oxLDL). Bamboo charcoal, produced through carbonisation, has been known for its health benefits, but its potential anti-atherosclerotic properties have not been extensively studied. This research aimed to investigate the binding interactions between bamboo charcoal and macrophage surface receptors (LOX-1, SR-A1, SR-B1, and TLR-4) using molecular docking and molecular dynamics simulations and their effect on the macrophage-derived foam cell formation in vitro. Our molecular docking results indicated that bamboo charcoal exhibited strong binding affinities for LOX-1, SR-A1, SR-B1, and TLR-4 receptors, suggesting effective competition with oxLDL. Importantly, our MD simulations further supported these results, showing that the receptor-ligand interactions remained stable over 300 ns, with consistent RMSD profiles and favourable hydrogen bonding patterns. This stability reassures us of the reliability of our findings. Bamboo charcoal decreased lipid droplet deposition and total cholesterol in oxLDL-treated macrophages at 48 h, as proved by Oil Red O staining and total cholesterol quantification. These findings suggest that bamboo charcoal is beneficial in modulating macrophage receptor activity, potentially impacting foam cell formation and thus contributing to the management of atherosclerosis.</p> Graphical Abstract <p>This study employs a comprehensive approach, integrating both experimental and computational methods to investigate the potential of bamboo charcoal in preventing the uptake of OxLDL by macrophages. The experimental phase includes foam cell formation, material characterisation, and cellular assays, while the computational phase involves molecular docking and dynamics simulations. This comprehensive approach enables us to gain a better understanding of how bamboo charcoal interacts with key macrophage receptors, potentially inhibiting the internalisation of OxLDL and offering a potential anti-atherosclerotic effect.</p> <p>*Created in BioRender. Hussein, M. (2025) <a href="https://biorender.com/d89p090">https://biorender.com/d89p090</a></p> <p></p>

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Integrative In Silico and In Vitro Evaluation of Bamboo Charcoal as a Competitive Inhibitor of OxLDL Uptake in Macrophages

  • 期刊论文

  • 发表日期：

    2025年9月27日

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  • Mutaman Hussein Abdullah,
  • Farizah Hanim Lat,
  • Ahmad Naqib Shuid,
  • Norfarazieda Hassan,
  • Muhammad Mahyiddin Ramli,
  • Ismariza Ismail,
  • Rafeezul Mohamed

摘要

Atherosclerosis, marked by plaque accumulation in the arterial walls, is a major contributor to cardiovascular diseases. This condition is aggravated by foam cell formation, which occurs when macrophages interact with oxidised low-density lipoprotein (oxLDL). Bamboo charcoal, produced through carbonisation, has been known for its health benefits, but its potential anti-atherosclerotic properties have not been extensively studied. This research aimed to investigate the binding interactions between bamboo charcoal and macrophage surface receptors (LOX-1, SR-A1, SR-B1, and TLR-4) using molecular docking and molecular dynamics simulations and their effect on the macrophage-derived foam cell formation in vitro. Our molecular docking results indicated that bamboo charcoal exhibited strong binding affinities for LOX-1, SR-A1, SR-B1, and TLR-4 receptors, suggesting effective competition with oxLDL. Importantly, our MD simulations further supported these results, showing that the receptor-ligand interactions remained stable over 300 ns, with consistent RMSD profiles and favourable hydrogen bonding patterns. This stability reassures us of the reliability of our findings. Bamboo charcoal decreased lipid droplet deposition and total cholesterol in oxLDL-treated macrophages at 48 h, as proved by Oil Red O staining and total cholesterol quantification. These findings suggest that bamboo charcoal is beneficial in modulating macrophage receptor activity, potentially impacting foam cell formation and thus contributing to the management of atherosclerosis.

Graphical Abstract

This study employs a comprehensive approach, integrating both experimental and computational methods to investigate the potential of bamboo charcoal in preventing the uptake of OxLDL by macrophages. The experimental phase includes foam cell formation, material characterisation, and cellular assays, while the computational phase involves molecular docking and dynamics simulations. This comprehensive approach enables us to gain a better understanding of how bamboo charcoal interacts with key macrophage receptors, potentially inhibiting the internalisation of OxLDL and offering a potential anti-atherosclerotic effect.

*Created in BioRender. Hussein, M. (2025) https://biorender.com/d89p090