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<p>Citrus canker, a disease triggered by the bacterium <i>Xanthomonas citri</i>, poses a serious threat to citrus cultivation and yield worldwide. The need for sustainable and effective solutions is more pressing than ever, emphasizing the importance of innovative strategies that enhance agricultural productivity while minimizing environmental impact. Conventional chemical treatments have often proven ineffective and raise environmental concerns due to their adverse effects. In the search for potent antibacterial therapeutics against <i>X. citri</i>, penicillin binding protein (PBP) and cell wall peptidoglycan biosynthesis protein (CPBP) have emerged as promising drug targets, as these proteins are considered crucial components of the cell wall of the intended organism. This study employed template-based homology modeling to construct three-dimensional (3D) structures of these proteins. Various phytochemicals were screened for their inhibitory potential against PBPs and CPBPs. The results indicated that epicatechin gallate exhibited the strongest binding affinity (−&#xa0;10.4&#xa0;kcal/mol) towards CPBP, followed by isoquercetin and anabsinthin (−&#xa0;9.6&#xa0;kcal/mol). For PBP, anabsinthin exhibited the strongest binding affinity (−&#xa0;9.3&#xa0;kcal/mol), with oleanolic acid ranking next (−&#xa0;8.9&#xa0;kcal/mol). Molecular dynamics (MD) simulations over 100&#xa0;ns revealed the stability of epicatechin gallate and anabsinthin complexes with CPBP, evidenced by reduced root mean square fluctuation (RMSF) (0.1 to 0.4&#xa0;nm and 0.07 to 0.6&#xa0;nm respectively), root mean square deviation (RMSD) (0.1 to 0.45&#xa0;nm and 0.25 to 2&#xa0;nm respectively), and radius of gyration (Rg) (2.43 to 2.61&#xa0;nm and 2.46 to 2.64&#xa0;nm respectively). Additionally, the higher hydrogen (H) bond count (11 and 3, respectively) suggests a steady and reliable interaction over the course of the simulation. Upon additional confirmation through laboratory and live organism experiments, these phytochemicals—previously unexplored to the best of the authors’ knowledge—may offer a viable approach for managing citrus canker. This study provides a strong foundation for screening phytochemicals as potential antibacterial agents against pathogenic bacteria.</p>

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Epicatechin gallate and anabsinthin: effective inhibitors of Xanthomonas citri for citrus canker control

  • 期刊论文

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  • 发表日期：

    2025年4月11日

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  • Sk Aftabul Alam

摘要

Citrus canker, a disease triggered by the bacterium Xanthomonas citri, poses a serious threat to citrus cultivation and yield worldwide. The need for sustainable and effective solutions is more pressing than ever, emphasizing the importance of innovative strategies that enhance agricultural productivity while minimizing environmental impact. Conventional chemical treatments have often proven ineffective and raise environmental concerns due to their adverse effects. In the search for potent antibacterial therapeutics against X. citri, penicillin binding protein (PBP) and cell wall peptidoglycan biosynthesis protein (CPBP) have emerged as promising drug targets, as these proteins are considered crucial components of the cell wall of the intended organism. This study employed template-based homology modeling to construct three-dimensional (3D) structures of these proteins. Various phytochemicals were screened for their inhibitory potential against PBPs and CPBPs. The results indicated that epicatechin gallate exhibited the strongest binding affinity (− 10.4 kcal/mol) towards CPBP, followed by isoquercetin and anabsinthin (− 9.6 kcal/mol). For PBP, anabsinthin exhibited the strongest binding affinity (− 9.3 kcal/mol), with oleanolic acid ranking next (− 8.9 kcal/mol). Molecular dynamics (MD) simulations over 100 ns revealed the stability of epicatechin gallate and anabsinthin complexes with CPBP, evidenced by reduced root mean square fluctuation (RMSF) (0.1 to 0.4 nm and 0.07 to 0.6 nm respectively), root mean square deviation (RMSD) (0.1 to 0.45 nm and 0.25 to 2 nm respectively), and radius of gyration (Rg) (2.43 to 2.61 nm and 2.46 to 2.64 nm respectively). Additionally, the higher hydrogen (H) bond count (11 and 3, respectively) suggests a steady and reliable interaction over the course of the simulation. Upon additional confirmation through laboratory and live organism experiments, these phytochemicals—previously unexplored to the best of the authors’ knowledge—may offer a viable approach for managing citrus canker. This study provides a strong foundation for screening phytochemicals as potential antibacterial agents against pathogenic bacteria.