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<p>Polyvinyl alcohol (PVA) is a common biomaterial in tissue engineering and regenerative medicine, but its possible molecular interactions with apoptosis-controlling proteins have not been studied. In this research, a hybrid computational methodology that involved the network pharmacology analysis, molecular docking and molecular dynamics (MD) simulations was used to explore the PVA interactions with major apoptotic regulators. PVA was simulated as a short oligomeric fragment, which depicts repeating units of the vinyl alcohol molecule, and which was found in the ChEBI database. The network pharmacology analysis identified 16 overlapping genes between PVA-associated targets and apoptotic proteins. Subsequently, the top 3 genes are identified as the key regulators within the network using the CytoHubba plugin. Molecular docking showed that PVA exhibited low binding affinities with all three target proteins. MD simulations for 200&#xa0;ns validated that PVA-protein complexes were stable, with RMSD values corresponding to stable binding conformations. These results provide preliminary evidence that PVA could have intrinsic antiapoptotic effects through interactions with apoptotic regulators. However, these interactions are nonspecific, weaker, and more transient than small-molecule inhibitors.</p> Graphical Abstract <p></p>

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Computational Analysis of Polyvinyl Alcohol Interactions with Apoptotic Pathway Proteins Using Molecular Docking Network Analysis and Dynamics Simulations

  • 期刊论文

  • 发表日期：

    2026年3月31日

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  • Manoj Kumar Karuppan Perumal,
  • Govindaraju Kasivelu,
  • Remya Rajan Renuka,
  • Mukesh Kumar Dharmalingam Jothinathan

摘要

Polyvinyl alcohol (PVA) is a common biomaterial in tissue engineering and regenerative medicine, but its possible molecular interactions with apoptosis-controlling proteins have not been studied. In this research, a hybrid computational methodology that involved the network pharmacology analysis, molecular docking and molecular dynamics (MD) simulations was used to explore the PVA interactions with major apoptotic regulators. PVA was simulated as a short oligomeric fragment, which depicts repeating units of the vinyl alcohol molecule, and which was found in the ChEBI database. The network pharmacology analysis identified 16 overlapping genes between PVA-associated targets and apoptotic proteins. Subsequently, the top 3 genes are identified as the key regulators within the network using the CytoHubba plugin. Molecular docking showed that PVA exhibited low binding affinities with all three target proteins. MD simulations for 200 ns validated that PVA-protein complexes were stable, with RMSD values corresponding to stable binding conformations. These results provide preliminary evidence that PVA could have intrinsic antiapoptotic effects through interactions with apoptotic regulators. However, these interactions are nonspecific, weaker, and more transient than small-molecule inhibitors.

Graphical Abstract