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Background <p>Microbial endophytes have emerged as a potential source of bioactive secondary metabolites and provide an excellent resource to overcome the challenges resulting from over-consumption of medicinal plants. <i>Ammi visnaga</i> is an Egyptian medicinal plant widely recognized for its medicinal value. The roots of <i>A. visnaga</i> are considered as waste products; the aim of this study is to explore the fungal endophytes associated with <i>A.visnaga</i> roots.</p> Methods <p>Fungal isolate was identified using PCR; large-scale fermentation was performed on solid rice media followed by extraction with Ethyl acetate. The fungal extract was subjected to chromatographic purification utilizing VLC and HPLC. Isolated compounds were identified using HRESIMS and NMR techniques. UPLC-ESI-Q-Tof was utilized to perform the chemical profiling of the fungal extract. Disc diffusion and MIC experiments were performed to evaluate the antimicrobial activity. In silico assessment was performed using AutoDock Vina against ten bacterial proteins incorporated in DNA replication, antibiotic resistance, and virulence. Biovia Discovery Studio was utilized to assess the pharmacokinetic properties of the compounds applying ADMET protocol.</p> Results <p>Four compounds were isolated and identified from <i>Alternaria destruens</i> NGB-AvF1 including one previously undescribed perylene quinone epoxide (<b>1)</b> and three known polyketides (<b>2–3</b>,<b>4).</b> Metabolic profiling of the extract using UPLC-Q-Tof in the negative mode resulted in the tentative identification of 18 secondary metabolites belonging to different chemical classes with high percentages of polyketides, perylene quinones and isocoumarins. Antimicrobial evaluation revealed strong and selective antimicrobial activities for compounds <b>2</b> and <b>3</b> against <i>Staphylococcus aureus</i>, with inhibition zones of 28&#xa0;mm and 30&#xa0;mm, respectively. In silico assessment revealed favourable binding affinities for <b>2</b> and <b>3</b> with several key enzymes. Compound <b>2</b> exhibited the strongest binding with DNA ligase, β-lactamase, and Clumping factor A, while compound <b>3</b> showed high affinity for ClfA, DNA ligase and β-lactamase. Both compounds also interacted moderately with Sortase A, PBP2a, and BlaR1. These results suggest that compounds <b>2</b> and <b>3</b> possess multitarget antibacterial activity.</p> Conclusions <p><i>A. destruens</i> extract revealed wide chemical diversity and displayed a potent antimicrobial activity; in silico studies revealed the potential bacterial targets for the antimicrobial compounds. Compounds <b>2–3</b> displayed selective and potent antibacterial activity reinforcing their candidacy as lead compounds for further drug development.</p>

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UPLC-MS chemical profiling and isolation of bioactive secondary metabolites from Ammi visnaga-derived endophyte Alternaria destruens assessed by in silico studies

  • 期刊论文

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  • 发表日期：

    2026年7月21日

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  • Abdel Nasser B. Singab,
  • Fadia S. Youssef,
  • Fayrouz H. Abd El-Megeed,
  • Akram H. Mohamed,
  • Sameh H. Youseif,
  • Mohamed K. Mahmoud,
  • Heba Dahdooh,
  • Naziha Hassanein,
  • Mohamed Ben-El-Caid,
  • Msizi I. Mhlongo,
  • Anathi Msobo,
  • Ahmed M. Elissawy

摘要

Background

Microbial endophytes have emerged as a potential source of bioactive secondary metabolites and provide an excellent resource to overcome the challenges resulting from over-consumption of medicinal plants. Ammi visnaga is an Egyptian medicinal plant widely recognized for its medicinal value. The roots of A. visnaga are considered as waste products; the aim of this study is to explore the fungal endophytes associated with A.visnaga roots.

Methods

Fungal isolate was identified using PCR; large-scale fermentation was performed on solid rice media followed by extraction with Ethyl acetate. The fungal extract was subjected to chromatographic purification utilizing VLC and HPLC. Isolated compounds were identified using HRESIMS and NMR techniques. UPLC-ESI-Q-Tof was utilized to perform the chemical profiling of the fungal extract. Disc diffusion and MIC experiments were performed to evaluate the antimicrobial activity. In silico assessment was performed using AutoDock Vina against ten bacterial proteins incorporated in DNA replication, antibiotic resistance, and virulence. Biovia Discovery Studio was utilized to assess the pharmacokinetic properties of the compounds applying ADMET protocol.

Results

Four compounds were isolated and identified from Alternaria destruens NGB-AvF1 including one previously undescribed perylene quinone epoxide (1) and three known polyketides (2–3,4). Metabolic profiling of the extract using UPLC-Q-Tof in the negative mode resulted in the tentative identification of 18 secondary metabolites belonging to different chemical classes with high percentages of polyketides, perylene quinones and isocoumarins. Antimicrobial evaluation revealed strong and selective antimicrobial activities for compounds 2 and 3 against Staphylococcus aureus, with inhibition zones of 28 mm and 30 mm, respectively. In silico assessment revealed favourable binding affinities for 2 and 3 with several key enzymes. Compound 2 exhibited the strongest binding with DNA ligase, β-lactamase, and Clumping factor A, while compound 3 showed high affinity for ClfA, DNA ligase and β-lactamase. Both compounds also interacted moderately with Sortase A, PBP2a, and BlaR1. These results suggest that compounds 2 and 3 possess multitarget antibacterial activity.

Conclusions

A. destruens extract revealed wide chemical diversity and displayed a potent antimicrobial activity; in silico studies revealed the potential bacterial targets for the antimicrobial compounds. Compounds 2–3 displayed selective and potent antibacterial activity reinforcing their candidacy as lead compounds for further drug development.