Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract
Abstract In a recent study, we used chemical analysis to show that the Caesalpinia mimosoides aqueous extract, which contains a high concentration of simple phenolics, has strong anti-influenza activity. We determined through molecular docking methods that its potential target inhibitor is the neura...
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Nature Portfolio
2025-02-01
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| Online Access: | https://doi.org/10.1038/s41598-025-87585-5 |
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| author | Anuwatchakij Klamrak Shaikh Shahinur Rahman Napapuch Nopkuesuk Jaran Nabnueangsap Jaraspim Narkpuk Piyapon Janpan Yutthakan Saengkun Thananya Soonkum Supawadee Sriburin Samaporn Teeravechyan Poramet Sitthiwong Nisachon Jangpromma Sirinan Kulchat Kiattawee Choowongkomon Rina Patramanon Arunrat Chaveerach Jureerut Daduang Sakda Daduang |
| author_facet | Anuwatchakij Klamrak Shaikh Shahinur Rahman Napapuch Nopkuesuk Jaran Nabnueangsap Jaraspim Narkpuk Piyapon Janpan Yutthakan Saengkun Thananya Soonkum Supawadee Sriburin Samaporn Teeravechyan Poramet Sitthiwong Nisachon Jangpromma Sirinan Kulchat Kiattawee Choowongkomon Rina Patramanon Arunrat Chaveerach Jureerut Daduang Sakda Daduang |
| author_sort | Anuwatchakij Klamrak |
| collection | DOAJ |
| description | Abstract In a recent study, we used chemical analysis to show that the Caesalpinia mimosoides aqueous extract, which contains a high concentration of simple phenolics, has strong anti-influenza activity. We determined through molecular docking methods that its potential target inhibitor is the neuraminidase. Therefore, our study objectives were to evaluate whether the aqueous-ethanol extract (30% v/v) of this plant species exhibits greater antiviral activity than the aqueous plant extract. The C. mimosoides hydroethanolic extract exhibited potent antioxidant activity in the DPPH assay, with an IC50 value of 15.01 µg/mL, comparable to authentic quercetin (IC50 = 12.72 µg/mL) and approximately 4.91 times greater than standard gallic acid (IC50 = 3.06 µg/mL). Through untargeted metabolomic analyses (UPLC-ESI(±)-QTOF-MS/MS) and subsequent stepwise computational metabolomics analyses, we identified the extract as primarily containing simple phenolics (e.g., gallic acid, ellagic acid, shikimic acid, and chlorogenic acid), flavonoid derivatives (e.g., quercetin, taxifolin, myricitrin, and afzelin), and other bioactive components, including dicarboxylic acids and germacrone. The polyphenol-rich extract showed strong anti-influenza activity, with an IC50 of 2.33 µg/mL against the influenza A/PR/8/34 virus and no cytotoxic effects, as indicated by a CC50 greater than 50 µg/mL. This represents an approximately 3.35-fold increase in effectiveness compared to its corresponding aqueous extract (IC50 = 7.81 µg/mL). Furthermore, the extract demonstrated no hemolytic activity, even at a maximum concentration of 2,000 µg/mL, suggesting its potential as a safe antiviral agent. Molecular docking analyses revealed that the identified phytochemicals can simultaneously interact with the “drug-target binding sites” of neuraminidase (NA) and PB2 subunit of influenza RNA polymerase, indicating their potential polypharmacological effects. The antiviral activity of the ethanolic-aqueous extract against other strains is being explored due to the versatile biological effects of phenolic substances. |
| format | Article |
| id | doaj-art-3441b433f64942ceb691ea1b2f06bca0 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
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| spelling | doaj-art-3441b433f64942ceb691ea1b2f06bca02025-02-02T12:22:47ZengNature PortfolioScientific Reports2045-23222025-02-0115113010.1038/s41598-025-87585-5Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extractAnuwatchakij Klamrak0Shaikh Shahinur Rahman1Napapuch Nopkuesuk2Jaran Nabnueangsap3Jaraspim Narkpuk4Piyapon Janpan5Yutthakan Saengkun6Thananya Soonkum7Supawadee Sriburin8Samaporn Teeravechyan9Poramet Sitthiwong10Nisachon Jangpromma11Sirinan Kulchat12Kiattawee Choowongkomon13Rina Patramanon14Arunrat Chaveerach15Jureerut Daduang16Sakda Daduang17Division of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversityDivision of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversityDivision of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversitySalaya Central Instrument Faculty RSPG, Research Management and Development Division, Mahidol UniversityVirology and Cell Technology Research Team, National Center for Genetic Engineering and Biotechnology (BIOTEC), National Science and Technology Development Agency (NSTDA)Division of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversityDivision of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversitySalaya Central Instrument Faculty RSPG, Research Management and Development Division, Mahidol UniversityDivision of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversityVirology and Cell Technology Research Team, National Center for Genetic Engineering and Biotechnology (BIOTEC), National Science and Technology Development Agency (NSTDA)Khaoyai Panorama Farm Co., LtdProtein and Proteomics Research Center for Commercial and Industrial Purposes (ProCCI), Khon Kaen UniversityDepartment of Chemistry, Faculty of Science, Khon Kaen UniversityDepartment of Biochemistry, Faculty of Sciences, Kasetsart UniversityProtein and Proteomics Research Center for Commercial and Industrial Purposes (ProCCI), Khon Kaen UniversityDepartment of Biology, Faculty of Science, Khon Kaen UniversityDepartment of Clinical Chemistry, Faculty of Associated Medical Sciences, Khon Kaen UniversityDivision of Pharmacognosy and Toxicology, Faculty of Pharmaceutical Sciences, Khon Kaen UniversityAbstract In a recent study, we used chemical analysis to show that the Caesalpinia mimosoides aqueous extract, which contains a high concentration of simple phenolics, has strong anti-influenza activity. We determined through molecular docking methods that its potential target inhibitor is the neuraminidase. Therefore, our study objectives were to evaluate whether the aqueous-ethanol extract (30% v/v) of this plant species exhibits greater antiviral activity than the aqueous plant extract. The C. mimosoides hydroethanolic extract exhibited potent antioxidant activity in the DPPH assay, with an IC50 value of 15.01 µg/mL, comparable to authentic quercetin (IC50 = 12.72 µg/mL) and approximately 4.91 times greater than standard gallic acid (IC50 = 3.06 µg/mL). Through untargeted metabolomic analyses (UPLC-ESI(±)-QTOF-MS/MS) and subsequent stepwise computational metabolomics analyses, we identified the extract as primarily containing simple phenolics (e.g., gallic acid, ellagic acid, shikimic acid, and chlorogenic acid), flavonoid derivatives (e.g., quercetin, taxifolin, myricitrin, and afzelin), and other bioactive components, including dicarboxylic acids and germacrone. The polyphenol-rich extract showed strong anti-influenza activity, with an IC50 of 2.33 µg/mL against the influenza A/PR/8/34 virus and no cytotoxic effects, as indicated by a CC50 greater than 50 µg/mL. This represents an approximately 3.35-fold increase in effectiveness compared to its corresponding aqueous extract (IC50 = 7.81 µg/mL). Furthermore, the extract demonstrated no hemolytic activity, even at a maximum concentration of 2,000 µg/mL, suggesting its potential as a safe antiviral agent. Molecular docking analyses revealed that the identified phytochemicals can simultaneously interact with the “drug-target binding sites” of neuraminidase (NA) and PB2 subunit of influenza RNA polymerase, indicating their potential polypharmacological effects. The antiviral activity of the ethanolic-aqueous extract against other strains is being explored due to the versatile biological effects of phenolic substances.https://doi.org/10.1038/s41598-025-87585-5Caesalpinia mimosoides LamkAnti-influenzaHydroethanolic extractPhytochemical profilingCheminformaticsMolecular docking |
| spellingShingle | Anuwatchakij Klamrak Shaikh Shahinur Rahman Napapuch Nopkuesuk Jaran Nabnueangsap Jaraspim Narkpuk Piyapon Janpan Yutthakan Saengkun Thananya Soonkum Supawadee Sriburin Samaporn Teeravechyan Poramet Sitthiwong Nisachon Jangpromma Sirinan Kulchat Kiattawee Choowongkomon Rina Patramanon Arunrat Chaveerach Jureerut Daduang Sakda Daduang Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract Scientific Reports Caesalpinia mimosoides Lamk Anti-influenza Hydroethanolic extract Phytochemical profiling Cheminformatics Molecular docking |
| title | Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract |
| title_full | Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract |
| title_fullStr | Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract |
| title_full_unstemmed | Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract |
| title_short | Integrative computational analysis of anti-influenza potential in Caesalpinia mimosoides Lamk hydroethanolic extract |
| title_sort | integrative computational analysis of anti influenza potential in caesalpinia mimosoides lamk hydroethanolic extract |
| topic | Caesalpinia mimosoides Lamk Anti-influenza Hydroethanolic extract Phytochemical profiling Cheminformatics Molecular docking |
| url | https://doi.org/10.1038/s41598-025-87585-5 |
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