Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K
Selenium (Se) is a trace mineral found in plants with a distinct sulfuric odor that is cardioprotective and reported to have low toxicity. West Java, Indonesia, has a variety of plants with a distinct odor that are consumed raw, such as jengkol (<i>Archidendron pauciflorum)</i>. This stu...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/10/3984 |
| _version_ | 1797598915322707968 |
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| author | Ayu Shalihat Ronny Lesmana Aliya Nur Hasanah Mutakin Mutakin |
| author_facet | Ayu Shalihat Ronny Lesmana Aliya Nur Hasanah Mutakin Mutakin |
| author_sort | Ayu Shalihat |
| collection | DOAJ |
| description | Selenium (Se) is a trace mineral found in plants with a distinct sulfuric odor that is cardioprotective and reported to have low toxicity. West Java, Indonesia, has a variety of plants with a distinct odor that are consumed raw, such as jengkol (<i>Archidendron pauciflorum)</i>. This study is conducted to determine the Se content of jengkol using the fluorometric method, where the jengkol extract is separated, and the Se content is detected using high-pressure liquid chromatography (HPLC), combined with fluorometry. Two fractions with the highest Se concentration (A and B) are found and characterized using liquid chromatography mass spectrometry to predict the organic Se content by comparing the results with those in the external literature. The Se content of fraction (A) is found to be selenomethionine (<i>m</i>/<i>z</i> 198), gamma glutamyl-methyl-selenocysteine-(GluMetSeCys; <i>m</i>/<i>z</i> 313), and the Se-sulfur (S) conjugate of cysteine-selenoglutathione (<i>m</i>/<i>z</i> 475). Furthermore, these compounds are docked on receptors involved in cardioprotection. The receptors are peroxisome proliferator-activated receptor-γ (PPAR-γ), nuclear factor kappa-B (NF-κB), and phosphoinositide 3-kinase (PI3K/AKT). The interaction of receptor and ligan that has the lowest binding energy of the docking simulation is measured with molecular dynamic simulation. MD is performed to observe bond stability and conformation based on root mean square deviation, root mean square fluctuation, radius gyration, and MM-PBSA parameters. The results of the MD simulation show that the stability of the complex organic Se compounds tested with the receptors is lower than that of the native ligand, while the binding energy is lower than that of the native ligand based on the MM-PSBA parameter. This indicates that the predicted organic Se in jengkol, i.e., gamma-GluMetSeCys to PPAR-γ, gamma-GluMetSeCys AKT/PI3K, and Se-S conjugate of cysteine-selenoglutathione to NF-κB, has the best interaction results and provides a cardioprotection effect, compared to the molecular interaction of the test ligands with the receptors. |
| first_indexed | 2024-03-11T03:27:21Z |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T03:27:21Z |
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| spelling | doaj.art-5df1d47554994c92a50fe569e5f523132023-11-18T02:37:36ZengMDPI AGMolecules1420-30492023-05-012810398410.3390/molecules28103984Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3KAyu Shalihat0Ronny Lesmana1Aliya Nur Hasanah2Mutakin Mutakin3Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Bandung Sumedang Km 21, Jatinangor, Sumedang 45363, IndonesiaPhysiology Division, Department of Biomedical Science, Faculty of Medicine, Universitas Padjadjaran, Jl. Bandung Sumedang Km 21, Jatinangor, Sumedang 45363, IndonesiaDepartment of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Bandung Sumedang Km 21, Jatinangor, Sumedang 45363, IndonesiaDepartment of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jl. Bandung Sumedang Km 21, Jatinangor, Sumedang 45363, IndonesiaSelenium (Se) is a trace mineral found in plants with a distinct sulfuric odor that is cardioprotective and reported to have low toxicity. West Java, Indonesia, has a variety of plants with a distinct odor that are consumed raw, such as jengkol (<i>Archidendron pauciflorum)</i>. This study is conducted to determine the Se content of jengkol using the fluorometric method, where the jengkol extract is separated, and the Se content is detected using high-pressure liquid chromatography (HPLC), combined with fluorometry. Two fractions with the highest Se concentration (A and B) are found and characterized using liquid chromatography mass spectrometry to predict the organic Se content by comparing the results with those in the external literature. The Se content of fraction (A) is found to be selenomethionine (<i>m</i>/<i>z</i> 198), gamma glutamyl-methyl-selenocysteine-(GluMetSeCys; <i>m</i>/<i>z</i> 313), and the Se-sulfur (S) conjugate of cysteine-selenoglutathione (<i>m</i>/<i>z</i> 475). Furthermore, these compounds are docked on receptors involved in cardioprotection. The receptors are peroxisome proliferator-activated receptor-γ (PPAR-γ), nuclear factor kappa-B (NF-κB), and phosphoinositide 3-kinase (PI3K/AKT). The interaction of receptor and ligan that has the lowest binding energy of the docking simulation is measured with molecular dynamic simulation. MD is performed to observe bond stability and conformation based on root mean square deviation, root mean square fluctuation, radius gyration, and MM-PBSA parameters. The results of the MD simulation show that the stability of the complex organic Se compounds tested with the receptors is lower than that of the native ligand, while the binding energy is lower than that of the native ligand based on the MM-PSBA parameter. This indicates that the predicted organic Se in jengkol, i.e., gamma-GluMetSeCys to PPAR-γ, gamma-GluMetSeCys AKT/PI3K, and Se-S conjugate of cysteine-selenoglutathione to NF-κB, has the best interaction results and provides a cardioprotection effect, compared to the molecular interaction of the test ligands with the receptors.https://www.mdpi.com/1420-3049/28/10/3984organic seleniumcardioprotectionmolecular interaction |
| spellingShingle | Ayu Shalihat Ronny Lesmana Aliya Nur Hasanah Mutakin Mutakin Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K Molecules organic selenium cardioprotection molecular interaction |
| title | Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K |
| title_full | Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K |
| title_fullStr | Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K |
| title_full_unstemmed | Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K |
| title_short | Selenium Organic Content Prediction in Jengkol (<i>Archidendron pauciflorum)</i> and Its Molecular Interaction with Cardioprotection Receptors PPAR-γ, NF-κB, and PI3K |
| title_sort | selenium organic content prediction in jengkol i archidendron pauciflorum i and its molecular interaction with cardioprotection receptors ppar γ nf κb and pi3k |
| topic | organic selenium cardioprotection molecular interaction |
| url | https://www.mdpi.com/1420-3049/28/10/3984 |
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