The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention.
| Autor: | Arief I; Research Center for Quantum Physics, 599846 National Research and Innovation Agency (BRIN) , South Tangerang 15314, Indonesia.; Akademi Farmasi Yarsi Pontianak, Pontianak 78232, Indonesia., Sunnardianto GK; Research Center for Quantum Physics, 599846 National Research and Innovation Agency (BRIN) , South Tangerang 15314, Indonesia.; School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore., Khairi S; Department of Chemical Engineering, Faculty of Engineering, Universitas Tanjungpura, Pontianak 78124, Indonesia., Saputri WD; Research Center for Quantum Physics, 599846 National Research and Innovation Agency (BRIN) , South Tangerang 15314, Indonesia. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of integrative bioinformatics [J Integr Bioinform] 2024 Sep 17. Date of Electronic Publication: 2024 Sep 17. |
| DOI: | 10.1515/jib-2023-0030 |
| Abstrakt: | 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. (© 2024 the author(s), published by De Gruyter, Berlin/Boston.) |
| Databáze: | MEDLINE |
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