Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning
Abstract Malaria is a potentially fatal infective illness caused due to parasites that belong to the Plasmodium genus, which are transferred to humans with the help of the stings of affected female Anopheles mosquitoes, and it persists as a serious public wellness problem worldwide. Cordia myxa is a...
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2024-10-01
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| Series: | BMC Infectious Diseases |
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| Online Access: | https://doi.org/10.1186/s12879-024-10078-9 |
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| author | Yufei Miao Wenkang Liu Sarah Mohammed Saeed Alsallameh Norah A. Albekairi Ziyad Tariq Muhseen Christopher J. Butch |
| author_facet | Yufei Miao Wenkang Liu Sarah Mohammed Saeed Alsallameh Norah A. Albekairi Ziyad Tariq Muhseen Christopher J. Butch |
| author_sort | Yufei Miao |
| collection | DOAJ |
| description | Abstract Malaria is a potentially fatal infective illness caused due to parasites that belong to the Plasmodium genus, which are transferred to humans with the help of the stings of affected female Anopheles mosquitoes, and it persists as a serious public wellness problem worldwide. Cordia myxa is a medicinal plant that possesses various medicinal characteristics like antimicrobial, anti-inflammation, antioxidant, and antidiabetic activities, which makes it an important natural resource for the therapy of different maladies in traditional medicine. In this investigation, a certain network pharmacology method has been utilized to identify the potent active components, possible targets as well as signaling pathways present in C. myxa in relation to malaria therapy. The active compounds were submitted to molecular docking approaches to validate their successful activity against the potential targets. The study concluded that three constituents named cosmosiin, stigmastanol, robinetin, and quercetin were highly active and could regulate the expression of Interleukin 6 (IL6) and Cysteine-aspartic acid protease 3 (CASP3), which may act as a potential therapeutic target for malaria treatment. These analyses are validated by molecular dynamics simulation which reflects on the overall structural stability of the intermolecular conformation and interactions. These results can also be witnessed in simulation-based trajectories binding free energies, which concluded the significant role of electrostatic and van der Waals energies in total intermolecular interactions. Finally, we utilized machine learning to predict the anti-malarial activity of C. myxa compounds, comparing them with approved drugs. Using the Chemprop model and MAIP predictions, we assessed ten compounds, revealing their potential as lead anti-malarial agents. This study establishes a groundwork for comprehending the function of the anti-malaria action of C. myxa. |
| format | Article |
| id | doaj-art-d90746f4147d4e9c9d30a2541605470c |
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| issn | 1471-2334 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | BMC |
| record_format | Article |
| series | BMC Infectious Diseases |
| spelling | doaj-art-d90746f4147d4e9c9d30a2541605470c2025-08-20T02:17:39ZengBMCBMC Infectious Diseases1471-23342024-10-0124112010.1186/s12879-024-10078-9Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learningYufei Miao0Wenkang Liu1Sarah Mohammed Saeed Alsallameh2Norah A. Albekairi3Ziyad Tariq Muhseen4Christopher J. Butch5Department of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing UniversityDepartment of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing UniversityDepartment of Medical Laboratories Techniques, College of Health and Medical Techniques, Gilgamesh Ahliya University GauCollege of Pharmacy, King Saud UniversityDepartment of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing UniversityDepartment of Biomedical Engineering, College of Engineering and Applied Sciences, Nanjing UniversityAbstract Malaria is a potentially fatal infective illness caused due to parasites that belong to the Plasmodium genus, which are transferred to humans with the help of the stings of affected female Anopheles mosquitoes, and it persists as a serious public wellness problem worldwide. Cordia myxa is a medicinal plant that possesses various medicinal characteristics like antimicrobial, anti-inflammation, antioxidant, and antidiabetic activities, which makes it an important natural resource for the therapy of different maladies in traditional medicine. In this investigation, a certain network pharmacology method has been utilized to identify the potent active components, possible targets as well as signaling pathways present in C. myxa in relation to malaria therapy. The active compounds were submitted to molecular docking approaches to validate their successful activity against the potential targets. The study concluded that three constituents named cosmosiin, stigmastanol, robinetin, and quercetin were highly active and could regulate the expression of Interleukin 6 (IL6) and Cysteine-aspartic acid protease 3 (CASP3), which may act as a potential therapeutic target for malaria treatment. These analyses are validated by molecular dynamics simulation which reflects on the overall structural stability of the intermolecular conformation and interactions. These results can also be witnessed in simulation-based trajectories binding free energies, which concluded the significant role of electrostatic and van der Waals energies in total intermolecular interactions. Finally, we utilized machine learning to predict the anti-malarial activity of C. myxa compounds, comparing them with approved drugs. Using the Chemprop model and MAIP predictions, we assessed ten compounds, revealing their potential as lead anti-malarial agents. This study establishes a groundwork for comprehending the function of the anti-malaria action of C. myxa.https://doi.org/10.1186/s12879-024-10078-9MalariaCordia myxaNetwork pharmacologyProtein-protein InteractionBioinformaticsMolecular Docking |
| spellingShingle | Yufei Miao Wenkang Liu Sarah Mohammed Saeed Alsallameh Norah A. Albekairi Ziyad Tariq Muhseen Christopher J. Butch Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning BMC Infectious Diseases Malaria Cordia myxa Network pharmacology Protein-protein Interaction Bioinformatics Molecular Docking |
| title | Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning |
| title_full | Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning |
| title_fullStr | Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning |
| title_full_unstemmed | Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning |
| title_short | Unraveling Cordia myxa’s anti-malarial potential: integrative insights from network pharmacology, molecular modeling, and machine learning |
| title_sort | unraveling cordia myxa s anti malarial potential integrative insights from network pharmacology molecular modeling and machine learning |
| topic | Malaria Cordia myxa Network pharmacology Protein-protein Interaction Bioinformatics Molecular Docking |
| url | https://doi.org/10.1186/s12879-024-10078-9 |
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