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Background <p>Malaria remains a significant global public health challenge, and the concerning proliferation of drug resistance,&#xa0;along with the limited arsenal of effective medications,&#xa0;highlights&#xa0;the critical need for the discovery of novel antimalarial compounds. This investigation aims to elucidate the potential mechanisms of <i>Monosis travancorica</i> (MT) in the treatment of <i>Plasmodium falciparum</i> malaria (PFM) through an integrated network pharmacology and molecular docking approach.</p> Methods <p>Phytochemical constituents from MT were identified via GC–MS analysis. The pharmacokinetic properties of these compounds were assessed using ADMETlab 2.0. A network pharmacology approach was employed, involving the identification of potential MT and PFM targets, construction of a protein–protein interaction (PPI) network, development of a compound-target network, analysis of gene intersections, and selection of hub genes. Molecular docking was then performed to validate the binding interactions between key MT compounds and the identified hub proteins.</p> Results <p>Among 20 phytocompounds detected from the ethyl acetate extract of MT, four key bioactive compounds, such as 2-methoxy-4-vinylphenol, 2,6-dimethoxyphenol, squalene, and cyclododecanol, met the defined pharmacokinetic criteria. The PPI network analysis revealed 48 genes intersecting between MT and PFM targets, of which five were identified as key hub genes. Kyoto Encyclopedia of Genes and Genomes pathway enrichment highlighted VEGF signaling, cytochrome P450-mediated drug metabolism, and HIF-1 signaling pathways, which were among the most significantly enriched. Molecular docking results showed that the squalene-CYP3A4 (PDB ID: 1W0E) complex exhibited the highest binding affinity, with a docking score of -8.63&#xa0;kcal/mol.</p> Conclusion <p>Although these findings underscore the potential molecular mechanisms by which MT may exert antimalarial effects against PFM, further experimental validation through in vitro and in vivo studies is required to substantiate these computational insights.</p> Graphical Abstract <p></p>

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Navigating computational strategies to decode the antimalarial potential of Monosis travancorica against Plasmodium falciparum malaria

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月10日

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  • Arunkumar Radhakrishnan,
  • Abdul Kaffoor Habibulla

摘要

Background

Malaria remains a significant global public health challenge, and the concerning proliferation of drug resistance, along with the limited arsenal of effective medications, highlights the critical need for the discovery of novel antimalarial compounds. This investigation aims to elucidate the potential mechanisms of Monosis travancorica (MT) in the treatment of Plasmodium falciparum malaria (PFM) through an integrated network pharmacology and molecular docking approach.

Methods

Phytochemical constituents from MT were identified via GC–MS analysis. The pharmacokinetic properties of these compounds were assessed using ADMETlab 2.0. A network pharmacology approach was employed, involving the identification of potential MT and PFM targets, construction of a protein–protein interaction (PPI) network, development of a compound-target network, analysis of gene intersections, and selection of hub genes. Molecular docking was then performed to validate the binding interactions between key MT compounds and the identified hub proteins.

Results

Among 20 phytocompounds detected from the ethyl acetate extract of MT, four key bioactive compounds, such as 2-methoxy-4-vinylphenol, 2,6-dimethoxyphenol, squalene, and cyclododecanol, met the defined pharmacokinetic criteria. The PPI network analysis revealed 48 genes intersecting between MT and PFM targets, of which five were identified as key hub genes. Kyoto Encyclopedia of Genes and Genomes pathway enrichment highlighted VEGF signaling, cytochrome P450-mediated drug metabolism, and HIF-1 signaling pathways, which were among the most significantly enriched. Molecular docking results showed that the squalene-CYP3A4 (PDB ID: 1W0E) complex exhibited the highest binding affinity, with a docking score of -8.63 kcal/mol.

Conclusion

Although these findings underscore the potential molecular mechanisms by which MT may exert antimalarial effects against PFM, further experimental validation through in vitro and in vivo studies is required to substantiate these computational insights.

Graphical Abstract