Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein
Oxidative stress and inflammation have a role in the development of various diseases. Oxidative stress and inflammation are associated with many proteins, including Kelch ECH associating protein 1 (KEAP1) and inducible nitric oxide synthase (iNOS) proteins. The active compounds contained in Holothur...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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SAGE Publishing
2023-01-01
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| Series: | Bioinformatics and Biology Insights |
| Online Access: | https://doi.org/10.1177/11779322221149613 |
| _version_ | 1797950875940945920 |
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| author | Teresa Liliana Wargasetia Hana Ratnawati Nashi Widodo Muhammad Hermawan Widyananda |
| author_facet | Teresa Liliana Wargasetia Hana Ratnawati Nashi Widodo Muhammad Hermawan Widyananda |
| author_sort | Teresa Liliana Wargasetia |
| collection | DOAJ |
| description | Oxidative stress and inflammation have a role in the development of various diseases. Oxidative stress and inflammation are associated with many proteins, including Kelch ECH associating protein 1 (KEAP1) and inducible nitric oxide synthase (iNOS) proteins. The active compounds contained in Holothuria scabra have antioxidant and anti-inflammatory properties. This study aimed to evaluate the antioxidant and anti-inflammatory activity of sea cucumber’s active compounds by targeting KEAP1 and iNOS proteins. 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and nitric oxide (NO) scavenging activity of H. scabra extract were measured spectrophotometrically. The 3-dimensional (3D) structures of sea cucumber’s active compounds and proteins were obtained from the PubChem and Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) databases. Molecular docking was performed using AutoDock Vina software. Molecular dynamics simulations were carried out using Yet Another Scientific Artificial Reality Application (YASARA) software with environmental parameters according to the cell’s physiological conditions. The membrane permeability test was performed using the PerMM web server. The methanol extract of H. scabra had a weak antioxidant activity against DPPH and strong activity against NO radical. Scabraside and holothurinoside G had the most negative binding affinity values when interacting with the active site of KEAP1 and iNOS proteins. Molecular dynamics simulations also showed that both compounds were stable when interacting with KEAP1 and iNOS. However, scabraside and holothurinoside G were difficult to penetrate the cell plasma membrane, which is seen from the high energy transfer value in the lipid acyl chain region of phospholipids. Scabraside and holothurinoside G are predicted to act as antioxidants and anti-inflammations, but in their implementation to in vitro and in vivo study, it is necessary to have liposomes or nanoparticles, or other delivery methods to help these 2 compounds enter the cell. |
| first_indexed | 2024-04-10T22:23:06Z |
| format | Article |
| id | doaj.art-669a00547cec43658b0c3fcf372db172 |
| institution | Directory Open Access Journal |
| issn | 1177-9322 |
| language | English |
| last_indexed | 2024-04-10T22:23:06Z |
| publishDate | 2023-01-01 |
| publisher | SAGE Publishing |
| record_format | Article |
| series | Bioinformatics and Biology Insights |
| spelling | doaj.art-669a00547cec43658b0c3fcf372db1722023-01-17T14:33:29ZengSAGE PublishingBioinformatics and Biology Insights1177-93222023-01-011710.1177/11779322221149613Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS ProteinTeresa Liliana Wargasetia0Hana Ratnawati1Nashi Widodo2Muhammad Hermawan Widyananda3Faculty of Medicine, Universitas Kristen Maranatha (Maranatha Christian University), Bandung, IndonesiaFaculty of Medicine, Universitas Kristen Maranatha (Maranatha Christian University), Bandung, IndonesiaBiology Department, Faculty of Mathematics and Natural Sciences, University of Brawijaya, Malang, IndonesiaBiology Department, Faculty of Mathematics and Natural Sciences, University of Brawijaya, Malang, IndonesiaOxidative stress and inflammation have a role in the development of various diseases. Oxidative stress and inflammation are associated with many proteins, including Kelch ECH associating protein 1 (KEAP1) and inducible nitric oxide synthase (iNOS) proteins. The active compounds contained in Holothuria scabra have antioxidant and anti-inflammatory properties. This study aimed to evaluate the antioxidant and anti-inflammatory activity of sea cucumber’s active compounds by targeting KEAP1 and iNOS proteins. 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and nitric oxide (NO) scavenging activity of H. scabra extract were measured spectrophotometrically. The 3-dimensional (3D) structures of sea cucumber’s active compounds and proteins were obtained from the PubChem and Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) databases. Molecular docking was performed using AutoDock Vina software. Molecular dynamics simulations were carried out using Yet Another Scientific Artificial Reality Application (YASARA) software with environmental parameters according to the cell’s physiological conditions. The membrane permeability test was performed using the PerMM web server. The methanol extract of H. scabra had a weak antioxidant activity against DPPH and strong activity against NO radical. Scabraside and holothurinoside G had the most negative binding affinity values when interacting with the active site of KEAP1 and iNOS proteins. Molecular dynamics simulations also showed that both compounds were stable when interacting with KEAP1 and iNOS. However, scabraside and holothurinoside G were difficult to penetrate the cell plasma membrane, which is seen from the high energy transfer value in the lipid acyl chain region of phospholipids. Scabraside and holothurinoside G are predicted to act as antioxidants and anti-inflammations, but in their implementation to in vitro and in vivo study, it is necessary to have liposomes or nanoparticles, or other delivery methods to help these 2 compounds enter the cell.https://doi.org/10.1177/11779322221149613 |
| spellingShingle | Teresa Liliana Wargasetia Hana Ratnawati Nashi Widodo Muhammad Hermawan Widyananda Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein Bioinformatics and Biology Insights |
| title | Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein |
| title_full | Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein |
| title_fullStr | Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein |
| title_full_unstemmed | Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein |
| title_short | Antioxidant and Anti-inflammatory Activity of Sea Cucumber ( Active Compounds against KEAP1 and iNOS Protein |
| title_sort | antioxidant and anti inflammatory activity of sea cucumber active compounds against keap1 and inos protein |
| url | https://doi.org/10.1177/11779322221149613 |
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