Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer
Active compounds found in Syzygium myrtifolium Walp. leaves such as flavonoids, phenolics, and betulinic acid are known to have pharmacological activities. This research aimed to find active compounds found in Syzygium myrtifolium Walp. leaves, which have anticancer activity by inhibiting the protei...
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| Format: | Article |
| Language: | English |
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Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University
2023-08-01
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| Series: | Jurnal Kimia Sains dan Aplikasi |
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| Online Access: | https://ejournal.undip.ac.id/index.php/ksa/article/view/53347 |
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| author | Daini Amanah Rosario Trijuliamos Manalu Munawarohthus Sholikha Vilya Syafriana Yasman Yasman |
| author_facet | Daini Amanah Rosario Trijuliamos Manalu Munawarohthus Sholikha Vilya Syafriana Yasman Yasman |
| author_sort | Daini Amanah |
| collection | DOAJ |
| description | Active compounds found in Syzygium myrtifolium Walp. leaves such as flavonoids, phenolics, and betulinic acid are known to have pharmacological activities. This research aimed to find active compounds found in Syzygium myrtifolium Walp. leaves, which have anticancer activity by inhibiting the protein leukotriene A4 hydrolase. Molecular docking methods are used to predict the activity and affinity between ligand-proteins. The research was conducted in silico on the active compound in Syzygium myrtifolium Walp. leaves, which met the five criteria of Lipinski’s rule for leukotriene A4 hydrolase with PDB code 3U9W. The software used were YASARA, MarvinSketch, and PLANTS, which can optimize ligands and bind ligand molecules to receptors. Then it was visualized using Discovery Studio Visualizer and analyzed the prediction of pharmacokinetics and toxicity. Docking results show that the four active compounds from the leaves of Syzygium myrtifolium Walp., namely bis (2-ethylhexyl) hexanedioate, 3-octadecyne, 1- octadecene, and (2E,6E)-farnesol have a lower docking score compared to bestatin; therefore, these four compounds have the potential to inhibit leukotriene A4 hydrolase receptors and can be candidates for colorectal anticancer compounds. |
| first_indexed | 2024-03-11T17:22:22Z |
| format | Article |
| id | doaj.art-2b908525163042dd8a13a1915712af53 |
| institution | Directory Open Access Journal |
| issn | 1410-8917 2597-9914 |
| language | English |
| last_indexed | 2024-03-11T17:22:22Z |
| publishDate | 2023-08-01 |
| publisher | Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University |
| record_format | Article |
| series | Jurnal Kimia Sains dan Aplikasi |
| spelling | doaj.art-2b908525163042dd8a13a1915712af532023-10-19T10:05:14ZengChemistry Department, Faculty of Sciences and Mathematics, Diponegoro UniversityJurnal Kimia Sains dan Aplikasi1410-89172597-99142023-08-0126519420310.14710/jksa.26.5.194-20322562Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal AnticancerDaini Amanah0https://orcid.org/0009-0007-0685-7725Rosario Trijuliamos Manalu1https://orcid.org/0000-0003-1147-540XMunawarohthus Sholikha2Vilya Syafriana3https://orcid.org/0000-0001-5450-6291Yasman Yasman4https://orcid.org/0000-0003-1952-3939Faculty of Pharmacy, Institut Sains dan Teknologi Nasional, Srengseng Sawah, Jagakarsa, Jakarta Selatan 12630, IndonesiaFaculty of Pharmacy, Institut Sains dan Teknologi Nasional, Srengseng Sawah, Jagakarsa, Jakarta Selatan 12630, IndonesiaFaculty of Pharmacy, Institut Sains dan Teknologi Nasional, Srengseng Sawah, Jagakarsa, Jakarta Selatan 12630, IndonesiaFaculty of Pharmacy, Institut Sains dan Teknologi Nasional, Srengseng Sawah, Jagakarsa, Jakarta Selatan 12630, IndonesiaBioinformatic Research Center, Indonesian Institute of Bioinformatics, Malang 65162, IndonesiaActive compounds found in Syzygium myrtifolium Walp. leaves such as flavonoids, phenolics, and betulinic acid are known to have pharmacological activities. This research aimed to find active compounds found in Syzygium myrtifolium Walp. leaves, which have anticancer activity by inhibiting the protein leukotriene A4 hydrolase. Molecular docking methods are used to predict the activity and affinity between ligand-proteins. The research was conducted in silico on the active compound in Syzygium myrtifolium Walp. leaves, which met the five criteria of Lipinski’s rule for leukotriene A4 hydrolase with PDB code 3U9W. The software used were YASARA, MarvinSketch, and PLANTS, which can optimize ligands and bind ligand molecules to receptors. Then it was visualized using Discovery Studio Visualizer and analyzed the prediction of pharmacokinetics and toxicity. Docking results show that the four active compounds from the leaves of Syzygium myrtifolium Walp., namely bis (2-ethylhexyl) hexanedioate, 3-octadecyne, 1- octadecene, and (2E,6E)-farnesol have a lower docking score compared to bestatin; therefore, these four compounds have the potential to inhibit leukotriene A4 hydrolase receptors and can be candidates for colorectal anticancer compounds.https://ejournal.undip.ac.id/index.php/ksa/article/view/53347anticancercolorectal cancermolecular dockingsyzygium myrtifolium walp. |
| spellingShingle | Daini Amanah Rosario Trijuliamos Manalu Munawarohthus Sholikha Vilya Syafriana Yasman Yasman Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer Jurnal Kimia Sains dan Aplikasi anticancer colorectal cancer molecular docking syzygium myrtifolium walp. |
| title | Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer |
| title_full | Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer |
| title_fullStr | Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer |
| title_full_unstemmed | Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer |
| title_short | Molecular Docking of Active Compounds of Syzygium myrtifolium Walp. Leaves on Leukotriene A4 Hydrolase Receptors as Colorectal Anticancer |
| title_sort | molecular docking of active compounds of syzygium myrtifolium walp leaves on leukotriene a4 hydrolase receptors as colorectal anticancer |
| topic | anticancer colorectal cancer molecular docking syzygium myrtifolium walp. |
| url | https://ejournal.undip.ac.id/index.php/ksa/article/view/53347 |
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