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Introduction <p>Antibiotic resistance is an escalating global health crisis, necessitating the development of novel antibacterial agents. Marine-derived coumarins, known for their unique structural features and diverse biological activities, present a promising avenue for therapeutic development.</p> Aim <p>To investigate the antibacterial properties of marine-derived coumarin derivatives and evaluate their molecular docking interactions with bacterial targets, emphasizing their potential as novel therapeutic agents.</p> Materials and methods <p>Literature on marine-derived coumarin compounds, particularly was analyzed, and their molecular docking interactions against bacterial species (<i>Bacillus subtilis</i>, <i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, <i>Staphylococcus aureus</i>) were computationally evaluated to understand binding affinities and possible interaction mechanisms.</p> Results and discussion <p>Marine-derived coumarin derivatives demonstrated favorable molecular docking interactions and significant binding affinities toward selected bacterial targets. Aspergiloide A and Aspergiloide B showed strong inhibitory effects, with molecular docking revealing high binding affinities to bacterial enzymes and proteins, suggesting mechanisms like enzyme inhibition and process disruption. Structural modifications in coumarin scaffolds, especially specific functional groups, may improve their predicted interactions with antibacterial targets, highlighting their potential for developing optimized antibacterial agents.</p> Conclusion <p>Marine-derived coumarins hold promise as novel antibacterial agents. Further experimental validation through in vitro, in vivo, and pharmacological studies is essential to confirm the antibacterial potential and therapeutic applicability of these marine-derived coumarin derivatives.</p>

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From marine origin to therapeutics: study of antibacterial potential of coumarin derived compounds- computational approach

  • 期刊论文

  • 发表日期：

    2026年8月3日

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  • Deepali Bansode,
  • Rutuja Gir,
  • Danish Sharma,
  • Sahil Mushtaq,
  • Navjot Kour

摘要

Introduction

Antibiotic resistance is an escalating global health crisis, necessitating the development of novel antibacterial agents. Marine-derived coumarins, known for their unique structural features and diverse biological activities, present a promising avenue for therapeutic development.

Aim

To investigate the antibacterial properties of marine-derived coumarin derivatives and evaluate their molecular docking interactions with bacterial targets, emphasizing their potential as novel therapeutic agents.

Materials and methods

Literature on marine-derived coumarin compounds, particularly was analyzed, and their molecular docking interactions against bacterial species (Bacillus subtilis, Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus) were computationally evaluated to understand binding affinities and possible interaction mechanisms.

Results and discussion

Marine-derived coumarin derivatives demonstrated favorable molecular docking interactions and significant binding affinities toward selected bacterial targets. Aspergiloide A and Aspergiloide B showed strong inhibitory effects, with molecular docking revealing high binding affinities to bacterial enzymes and proteins, suggesting mechanisms like enzyme inhibition and process disruption. Structural modifications in coumarin scaffolds, especially specific functional groups, may improve their predicted interactions with antibacterial targets, highlighting their potential for developing optimized antibacterial agents.

Conclusion

Marine-derived coumarins hold promise as novel antibacterial agents. Further experimental validation through in vitro, in vivo, and pharmacological studies is essential to confirm the antibacterial potential and therapeutic applicability of these marine-derived coumarin derivatives.