A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract
This study aimed to identify potentially active compounds from mangosteen peel extracts that heal skin burns and to evaluate their molecular mechanisms. There are about 120 compounds that have been identified in mangosteen peel by datamining, including 60 types of xanthones. The SMILE format of each...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Bulgarian Academy of Sciences
2020-09-01
|
| Series: | International Journal Bioautomation |
| Subjects: | |
| Online Access: | http://www.biomed.bas.bg/bioautomation/2020/vol_24.3/files/24.3_06.pdf |
| _version_ | 1818578244973101056 |
|---|---|
| author | Marisca Evalina Gondokesumo Sutiman Bambang Sumitro Kusworini Handono Bambang Pardjianto Wahyu Widowati Didik Huswo Utomo |
| author_facet | Marisca Evalina Gondokesumo Sutiman Bambang Sumitro Kusworini Handono Bambang Pardjianto Wahyu Widowati Didik Huswo Utomo |
| author_sort | Marisca Evalina Gondokesumo |
| collection | DOAJ |
| description | This study aimed to identify potentially active compounds from mangosteen peel extracts that heal skin burns and to evaluate their molecular mechanisms. There are about 120 compounds that have been identified in mangosteen peel by datamining, including 60 types of xanthones. The SMILE format of each compound was downloaded from the PubChem database. The compound data was then analyzed for potential anti-inflammatory, antioxidant, and antibacterial activities with PASS SERVER. To prediction mechanisms, firstly, target protein predictions were made with Swiss target prediction and HitPick. Target Protein data was then analyzed by interaction with STRING to determine its molecular mechanism. Further analysis of the shortest pathway was done with Cytoscape. The screening process of fifty compounds, which are predicted to have anti-inflammatory, antioxidant, and antibacterial activities by PASS SERVER. The four highest potency compounds were Smeaxanthone A, Garcinone E, γ-mangosteen, and Gartanin, which were types of xanthone. Based on the result of computational study these four compounds have potential targets prediction related to interleukin 6, epidermal growth factor, and transforming growth factor beta 1, that are involved in the regulation of epithelial cell proliferation which plays a role in the healing process of skin burns. |
| first_indexed | 2024-12-16T06:42:44Z |
| format | Article |
| id | doaj.art-a6ed47be5727448ea428e0efe96bcfc3 |
| institution | Directory Open Access Journal |
| issn | 1314-1902 1314-2321 |
| language | English |
| last_indexed | 2024-12-16T06:42:44Z |
| publishDate | 2020-09-01 |
| publisher | Bulgarian Academy of Sciences |
| record_format | Article |
| series | International Journal Bioautomation |
| spelling | doaj.art-a6ed47be5727448ea428e0efe96bcfc32022-12-21T22:40:39ZengBulgarian Academy of SciencesInternational Journal Bioautomation1314-19021314-23212020-09-0124326527610.7546/ijba.2020.24.3.000607A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) ExtractMarisca Evalina Gondokesumo0Sutiman Bambang SumitroKusworini HandonoBambang PardjiantoWahyu WidowatiDidik Huswo UtomoBiomedical Sciences Doctoral Study Program, Faculty of Medicine, Brawijaya University, Veteran Str., Malang 65145, East Java, IndonesiaThis study aimed to identify potentially active compounds from mangosteen peel extracts that heal skin burns and to evaluate their molecular mechanisms. There are about 120 compounds that have been identified in mangosteen peel by datamining, including 60 types of xanthones. The SMILE format of each compound was downloaded from the PubChem database. The compound data was then analyzed for potential anti-inflammatory, antioxidant, and antibacterial activities with PASS SERVER. To prediction mechanisms, firstly, target protein predictions were made with Swiss target prediction and HitPick. Target Protein data was then analyzed by interaction with STRING to determine its molecular mechanism. Further analysis of the shortest pathway was done with Cytoscape. The screening process of fifty compounds, which are predicted to have anti-inflammatory, antioxidant, and antibacterial activities by PASS SERVER. The four highest potency compounds were Smeaxanthone A, Garcinone E, γ-mangosteen, and Gartanin, which were types of xanthone. Based on the result of computational study these four compounds have potential targets prediction related to interleukin 6, epidermal growth factor, and transforming growth factor beta 1, that are involved in the regulation of epithelial cell proliferation which plays a role in the healing process of skin burns.http://www.biomed.bas.bg/bioautomation/2020/vol_24.3/files/24.3_06.pdfmangosteen peelskin burnswound healingxanthonesmolecular docking |
| spellingShingle | Marisca Evalina Gondokesumo Sutiman Bambang Sumitro Kusworini Handono Bambang Pardjianto Wahyu Widowati Didik Huswo Utomo A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract International Journal Bioautomation mangosteen peel skin burns wound healing xanthones molecular docking |
| title | A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract |
| title_full | A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract |
| title_fullStr | A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract |
| title_full_unstemmed | A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract |
| title_short | A Computational Study to Predict Wound Healing Agents from the Peel of the Mangosteen (Garcinia mangostana L.) Extract |
| title_sort | computational study to predict wound healing agents from the peel of the mangosteen garcinia mangostana l extract |
| topic | mangosteen peel skin burns wound healing xanthones molecular docking |
| url | http://www.biomed.bas.bg/bioautomation/2020/vol_24.3/files/24.3_06.pdf |
| work_keys_str_mv | AT mariscaevalinagondokesumo acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT sutimanbambangsumitro acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT kusworinihandono acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT bambangpardjianto acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT wahyuwidowati acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT didikhuswoutomo acomputationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT mariscaevalinagondokesumo computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT sutimanbambangsumitro computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT kusworinihandono computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT bambangpardjianto computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT wahyuwidowati computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract AT didikhuswoutomo computationalstudytopredictwoundhealingagentsfromthepeelofthemangosteengarciniamangostanalextract |