In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach
Usnea misaminensis is an epiphytic medicinal plant from Indonesia that has several benefits, one of which is as an anti-inflammatory. This study aims to predict the ability of three compounds from Usnea misaminensis to inhibit the COX-2 enzyme as a source of prostaglandins using molecular docking. R...
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| Format: | Article |
| Language: | English |
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The Center for Science Innovation
2022-10-01
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| Series: | Chemistry and Materials |
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| Online Access: | https://piscience.org/index.php/cma/article/view/40 |
| _version_ | 1797777489582358528 |
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| author | Ranggaweny Al-Ghani Wita Putri Nirwani Tria Nurwina Novianti Adani Ghina Puspita Sari |
| author_facet | Ranggaweny Al-Ghani Wita Putri Nirwani Tria Nurwina Novianti Adani Ghina Puspita Sari |
| author_sort | Ranggaweny Al-Ghani |
| collection | DOAJ |
| description | Usnea misaminensis is an epiphytic medicinal plant from Indonesia that has several benefits, one of which is as an anti-inflammatory. This study aims to predict the ability of three compounds from Usnea misaminensis to inhibit the COX-2 enzyme as a source of prostaglandins using molecular docking. Receptors obtained from RSCB with PDB ID:5IKR were then prepared on UCSF Chimera 1.16 and the ligands (usnic acid, salizinic acid, and evernic acid) were downloaded 2D structure in .pdbqt format from PubChem. Docking simulation is done via AutoDock Vina 1.1.2 embedded in AutoDockTools 1.5.7. The docking results are visualized using PyMOL 2.5.2 and Biovia Discovery Studio Visualizer. Evernic acid showed binding energy (-6.8 kcal/mol) to the COX-2 receptor which was close to the binding energy value of the control ligand. Usnic acid and salazinic acid showed interactions with the same SER530 residue as the reference ligand. Compounds containing anti-inflammatory effects have the lowest binding energy and bind to residues as reference ligands. These results indicate that the compounds from Usnea misaminensis have potential as anti-inflammatory agents, but further research is needed to examine the potential anti-inflammatory activities. |
| first_indexed | 2024-03-12T23:05:40Z |
| format | Article |
| id | doaj.art-669687f2ab9e44ba95ef3679cb1a0c14 |
| institution | Directory Open Access Journal |
| issn | 2828-271X 2828-2310 |
| language | English |
| last_indexed | 2024-03-12T23:05:40Z |
| publishDate | 2022-10-01 |
| publisher | The Center for Science Innovation |
| record_format | Article |
| series | Chemistry and Materials |
| spelling | doaj.art-669687f2ab9e44ba95ef3679cb1a0c142023-07-19T02:26:46ZengThe Center for Science InnovationChemistry and Materials2828-271X2828-23102022-10-0113778210.56425/cma.v1i3.4040In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking ApproachRanggaweny Al-Ghani0Wita Putri Nirwani1Tria Nurwina Novianti2Adani Ghina Puspita Sari3Department of Chemistry Education, Faculty of Mathematics and Natural Sciences Education, Universitas Pendidikan Indonesia, Indonesia Department of Chemistry Education, Faculty of Mathematics and Natural Sciences Education, Universitas Pendidikan Indonesia, Indonesia Department of Chemistry Education, Faculty of Mathematics and Natural Sciences Education, Universitas Pendidikan Indonesia, Indonesia Department of Chemistry Education, Faculty of Mathematics and Natural Sciences Education, Universitas Pendidikan Indonesia, Indonesia Usnea misaminensis is an epiphytic medicinal plant from Indonesia that has several benefits, one of which is as an anti-inflammatory. This study aims to predict the ability of three compounds from Usnea misaminensis to inhibit the COX-2 enzyme as a source of prostaglandins using molecular docking. Receptors obtained from RSCB with PDB ID:5IKR were then prepared on UCSF Chimera 1.16 and the ligands (usnic acid, salizinic acid, and evernic acid) were downloaded 2D structure in .pdbqt format from PubChem. Docking simulation is done via AutoDock Vina 1.1.2 embedded in AutoDockTools 1.5.7. The docking results are visualized using PyMOL 2.5.2 and Biovia Discovery Studio Visualizer. Evernic acid showed binding energy (-6.8 kcal/mol) to the COX-2 receptor which was close to the binding energy value of the control ligand. Usnic acid and salazinic acid showed interactions with the same SER530 residue as the reference ligand. Compounds containing anti-inflammatory effects have the lowest binding energy and bind to residues as reference ligands. These results indicate that the compounds from Usnea misaminensis have potential as anti-inflammatory agents, but further research is needed to examine the potential anti-inflammatory activities.https://piscience.org/index.php/cma/article/view/40anti-inflammatorycox-2ligandmolecular dockingusnea misaminensis |
| spellingShingle | Ranggaweny Al-Ghani Wita Putri Nirwani Tria Nurwina Novianti Adani Ghina Puspita Sari In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach Chemistry and Materials anti-inflammatory cox-2 ligand molecular docking usnea misaminensis |
| title | In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach |
| title_full | In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach |
| title_fullStr | In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach |
| title_full_unstemmed | In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach |
| title_short | In Silico Anti-Inflammatory Activity Evaluation from Usnea misaminensis through Molecular Docking Approach |
| title_sort | in silico anti inflammatory activity evaluation from usnea misaminensis through molecular docking approach |
| topic | anti-inflammatory cox-2 ligand molecular docking usnea misaminensis |
| url | https://piscience.org/index.php/cma/article/view/40 |
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