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<p>The current investigation aimed to identify potentially effective phytocompounds within the methanolic leaf extract of <i>Sarcochlamys pulcherrima</i> as inhibitors of Penicillin Binding Protein 4 of <i>Staphylococcus aureus</i>, using an in-silico methodology. Gas Chromatography–Mass Spectrometry analysis revealed forty-four compounds, from which thirteen major compounds were selected for in silico analysis. Notably, among these, Ginsenol not only passed all drug-likeness filters but also demonstrated promising pharmacokinetic, lipophilicity, physiochemical and solubility properties, rendering it highly drug-like. Molecular docking and molecular dynamics simulation findings suggest that Ginsenol has the potential to inhibit Penicillin Binding Protein 4, making it a promising lead compound for the development of new antibacterial formulations against<i> Staphylococcus aureus.</i></p>

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In silico analysis of phytocompounds from Sarcochlamys pulcherrima against molecular drug target of Staphylococcus aureus

  • 期刊论文

  • 发表日期：

    2025年6月12日

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  • Rajesh Kumar Shah,
  • Mouchurisha Deori,
  • Leeza Das,
  • Modhumita Karmakar

摘要

The current investigation aimed to identify potentially effective phytocompounds within the methanolic leaf extract of Sarcochlamys pulcherrima as inhibitors of Penicillin Binding Protein 4 of Staphylococcus aureus, using an in-silico methodology. Gas Chromatography–Mass Spectrometry analysis revealed forty-four compounds, from which thirteen major compounds were selected for in silico analysis. Notably, among these, Ginsenol not only passed all drug-likeness filters but also demonstrated promising pharmacokinetic, lipophilicity, physiochemical and solubility properties, rendering it highly drug-like. Molecular docking and molecular dynamics simulation findings suggest that Ginsenol has the potential to inhibit Penicillin Binding Protein 4, making it a promising lead compound for the development of new antibacterial formulations against Staphylococcus aureus.