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<p>This study investigated the antimicrobial potential of the cyanobacterium <i>Plectonema terebrans</i> using integrated in vitro and in silico methods. Chemical profiling via FTIR, LC–MS, and GC–MS analyses suggested the presence of various classes of metabolites, including alkaloids, phenolics, and esters. The butanol extract exhibited significant antibacterial activity against <i>Streptococcus pyogenes</i> with 23&#xa0;mm ZOI, while the ethyl acetate extract demonstrated potent antifungal efficacy against <i>Trichophyton rubrum</i> with MIC 0.19&#xa0;mg/mL. Computational analysis detected metabolite Ethyl [5-hydroxy-1-(6-methoxy-4-methyl-3-quinolinyl)-3-methyl-1H-pyrazol-4-yl] acetate as a promising candidate, showing a binding energy of − 7.597&#xa0;kcal/mol against the 1AJ0 target. Furthermore, 100&#xa0;ns molecular dynamics simulations confirmed the stability of this complex, highlighting <i>P. terebrans</i> as a promising source for novel drug development.</p> Graphical abstract <p></p>

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Integrated bioactivity assessment of the cyanobacterium plectonema terebrans extract: an in vitro and in silico study

  • 期刊论文

  • 发表日期：

    2026年5月27日

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  • Sanjana Sabat,
  • Sagar Patra,
  • Chandra Sourav,
  • Pokhrel Ankit,
  • Mohd Shahnawaz Khan,
  • Bigyan Ranjan Jali,
  • Ajit Kumar Bishoyi,
  • Rabindra Nath Padhy

摘要

This study investigated the antimicrobial potential of the cyanobacterium Plectonema terebrans using integrated in vitro and in silico methods. Chemical profiling via FTIR, LC–MS, and GC–MS analyses suggested the presence of various classes of metabolites, including alkaloids, phenolics, and esters. The butanol extract exhibited significant antibacterial activity against Streptococcus pyogenes with 23 mm ZOI, while the ethyl acetate extract demonstrated potent antifungal efficacy against Trichophyton rubrum with MIC 0.19 mg/mL. Computational analysis detected metabolite Ethyl [5-hydroxy-1-(6-methoxy-4-methyl-3-quinolinyl)-3-methyl-1H-pyrazol-4-yl] acetate as a promising candidate, showing a binding energy of − 7.597 kcal/mol against the 1AJ0 target. Furthermore, 100 ns molecular dynamics simulations confirmed the stability of this complex, highlighting P. terebrans as a promising source for novel drug development.

Graphical abstract