The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention
Mitragyna speciosa is famous for its addictive effect. On the other hand, this plant has good potential as an antioxidant agent, and so far, it was not explicitly explained what the most contributing compound in the leaves to that activity is. This study has been conducted using several computationa...
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| Format: | Article |
| Language: | English |
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De Gruyter
2024-09-01
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| Series: | Journal of Integrative Bioinformatics |
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| Online Access: | https://doi.org/10.1515/jib-2023-0030 |
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| author | Arief Ihsanul Sunnardianto Gagus Ketut Khairi Syahrul Saputri Wahyu Dita |
| author_facet | Arief Ihsanul Sunnardianto Gagus Ketut Khairi Syahrul Saputri Wahyu Dita |
| author_sort | Arief Ihsanul |
| collection | DOAJ |
| description | Mitragyna speciosa is famous for its addictive effect. On the other hand, this plant has good potential as an antioxidant agent, and so far, it was not explicitly explained what the most contributing compound in the leaves to that activity is. This study has been conducted using several computational methods to determine which compounds are the most active in interacting with cytochrome P450, myeloperoxidase, and NADPH oxidase proteins. First, virtual screening was carried out based on molecular docking, followed by profiling the properties of adsorption, distribution, metabolism, excretion, and toxicity (ADMET); the second one is the molecular dynamics (MD) simulations for 100 ns. The virtual screening results showed that three compounds acted as inhibitors for each protein: (-)-epicatechin, sitogluside, and corynoxeine. The ADMET profiles of the three compounds exhibit good drug ability and toxicity. The trajectories study from MD simulations predicts that the complexes of these three compounds with their respective target proteins are stable. Furthermore, these compounds identified in this computational study can be a potential guide for future experiments aimed at assessing the antioxidant properties through in vitro testing. |
| format | Article |
| id | doaj-art-e1e252a92e25468baa302c117ba07bd1 |
| institution | Kabale University |
| issn | 1613-4516 |
| language | English |
| publishDate | 2024-09-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Journal of Integrative Bioinformatics |
| spelling | doaj-art-e1e252a92e25468baa302c117ba07bd12025-01-07T07:55:54ZengDe GruyterJournal of Integrative Bioinformatics1613-45162024-09-0121432214010.1515/jib-2023-0030The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease preventionArief Ihsanul0Sunnardianto Gagus Ketut1Khairi Syahrul2Saputri Wahyu Dita3Research Center for Quantum Physics, 599846National Research and Innovation Agency (BRIN), South Tangerang15314, IndonesiaResearch Center for Quantum Physics, 599846National Research and Innovation Agency (BRIN), South Tangerang15314, IndonesiaDepartment of Chemical Engineering, Faculty of Engineering, Universitas Tanjungpura, Pontianak 78124, IndonesiaResearch Center for Quantum Physics, 599846National Research and Innovation Agency (BRIN), South Tangerang15314, IndonesiaMitragyna speciosa is famous for its addictive effect. On the other hand, this plant has good potential as an antioxidant agent, and so far, it was not explicitly explained what the most contributing compound in the leaves to that activity is. This study has been conducted using several computational methods to determine which compounds are the most active in interacting with cytochrome P450, myeloperoxidase, and NADPH oxidase proteins. First, virtual screening was carried out based on molecular docking, followed by profiling the properties of adsorption, distribution, metabolism, excretion, and toxicity (ADMET); the second one is the molecular dynamics (MD) simulations for 100 ns. The virtual screening results showed that three compounds acted as inhibitors for each protein: (-)-epicatechin, sitogluside, and corynoxeine. The ADMET profiles of the three compounds exhibit good drug ability and toxicity. The trajectories study from MD simulations predicts that the complexes of these three compounds with their respective target proteins are stable. Furthermore, these compounds identified in this computational study can be a potential guide for future experiments aimed at assessing the antioxidant properties through in vitro testing.https://doi.org/10.1515/jib-2023-0030mitragyna speciosaantioxidantvirtual screeningadmetmolecular dynamics |
| spellingShingle | Arief Ihsanul Sunnardianto Gagus Ketut Khairi Syahrul Saputri Wahyu Dita The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention Journal of Integrative Bioinformatics mitragyna speciosa antioxidant virtual screening admet molecular dynamics |
| title | The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| title_full | The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| title_fullStr | The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| title_full_unstemmed | The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| title_short | The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| title_sort | potential of mitragyna speciosa leaves as a natural source of antioxidants for disease prevention |
| topic | mitragyna speciosa antioxidant virtual screening admet molecular dynamics |
| url | https://doi.org/10.1515/jib-2023-0030 |
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