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<p>The emergence of multidrug resistant microbes is of great concern that has forced the scientific community to search for new drug sources with a novel mode of action. Plant-based drugs are considered to be inexpensive with fewer side effects and hence more preferred. The present study was undertaken to identify the compounds in the methanolic bark extract of <i>Garcinia pedunculata,</i> which has traditionally been used by indigenous tribes for treating various ailments since ancient times. Thirty-six compounds were identified via GC-MS analysis, of which eight major compounds were selected based on reverse search index (REV) and forward search index (FOR) for in silico studies. Molecular docking was performed using AutoDock Vina software and the 3D interactions were visualized in Chimera software. Molecular docking revealed that all the selected molecules significantly interacted with Penicillin Binding Protein 4 (PBP 4) of <i>Staphylococcus aureus</i>, a commonly used drug target. ADMET/ drug-likeness study showed that 2-Furancarboxylic acid, 2-chlorophenyl ester passed all the drug filters without any violations and it was found to have promising physicochemical, lipophilicity, solubility and pharmacokinetic properties. It possesses the optimum properties and is predicted to be most drug-like. Thus, the molecule 2-Furancarboxylic acid, 2-chlorophenyl ester may serve as potential candidate in developing new antimicrobial formulations in the future. Animal model studies will however, be required to establish its drug-like property in vivo.</p>

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Deciphering the bioactive potential of Garcinia pedunculata bark phytocompounds: an in-silico approach targeting PBP4 of Staphylococcus aureus

  • 期刊论文

  • 发表日期：

    2025年9月8日

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  • Rajesh Kumar Shah,
  • Leeza Das,
  • Modhumita Karmakar,
  • Mouchurisha Deori,
  • Lipi Neog,
  • Noja Konwar

摘要

The emergence of multidrug resistant microbes is of great concern that has forced the scientific community to search for new drug sources with a novel mode of action. Plant-based drugs are considered to be inexpensive with fewer side effects and hence more preferred. The present study was undertaken to identify the compounds in the methanolic bark extract of Garcinia pedunculata, which has traditionally been used by indigenous tribes for treating various ailments since ancient times. Thirty-six compounds were identified via GC-MS analysis, of which eight major compounds were selected based on reverse search index (REV) and forward search index (FOR) for in silico studies. Molecular docking was performed using AutoDock Vina software and the 3D interactions were visualized in Chimera software. Molecular docking revealed that all the selected molecules significantly interacted with Penicillin Binding Protein 4 (PBP 4) of Staphylococcus aureus, a commonly used drug target. ADMET/ drug-likeness study showed that 2-Furancarboxylic acid, 2-chlorophenyl ester passed all the drug filters without any violations and it was found to have promising physicochemical, lipophilicity, solubility and pharmacokinetic properties. It possesses the optimum properties and is predicted to be most drug-like. Thus, the molecule 2-Furancarboxylic acid, 2-chlorophenyl ester may serve as potential candidate in developing new antimicrobial formulations in the future. Animal model studies will however, be required to establish its drug-like property in vivo.