An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties
Secondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Jenderal Soedirman University
2023-03-01
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| Series: | Molekul |
| Online Access: | http://jos.unsoed.ac.id/index.php/jm/article/view/6364 |
| _version_ | 1797859096053940224 |
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| author | Herlina Rasyid Riska Mardiyanti Ihsanul Arief Wahyu Dita Saputri |
| author_facet | Herlina Rasyid Riska Mardiyanti Ihsanul Arief Wahyu Dita Saputri |
| author_sort | Herlina Rasyid |
| collection | DOAJ |
| description | Secondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as anticancer in P388 cells. This study aimed to know the binding affinity and ADMET properties of each isolated compound through P-glycoprotein substrate since this protein was reported to be responsible for the inhibition of P388 cells. Molecular docking was performed using AutoDock4 and AutoDockTools software to know the binding energy and interaction of isolate compounds against the P-glycoprotein substrate. ADMET properties calculation was done using the pkCSM web server for all compounds. Molecular docking results showed that Kurzichalcolactone B (7) isolated from C. lucida had the lowest binding energy. It resulted in the highest total intermolecular energy from the contribution of van der Waals and hydrogen bond energy. The lowest binding energy is indicating the stable interaction of ligand and substrate. Calculation of ADMET properties resulted that some of the isolate compounds fulfilling the minimum standard parameters in ADMET properties. |
| first_indexed | 2024-04-09T21:23:56Z |
| format | Article |
| id | doaj.art-8a49f26ee2f4454b810f7eb05df37622 |
| institution | Directory Open Access Journal |
| issn | 1907-9761 2503-0310 |
| language | English |
| last_indexed | 2024-04-09T21:23:56Z |
| publishDate | 2023-03-01 |
| publisher | Jenderal Soedirman University |
| record_format | Article |
| series | Molekul |
| spelling | doaj.art-8a49f26ee2f4454b810f7eb05df376222023-03-28T02:26:40ZengJenderal Soedirman UniversityMolekul1907-97612503-03102023-03-01181899710.20884/1.jm.2023.18.1.63646364An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET PropertiesHerlina Rasyid0Riska Mardiyanti1Ihsanul Arief2Wahyu Dita Saputri3Hasanuddin UniversityHasanuddin UniversityAkademi Farmasi Yarsi PontianakNational Research and Innovation Agency (BRIN), PUSPITEK, Tangerang Selatan, BantenSecondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as anticancer in P388 cells. This study aimed to know the binding affinity and ADMET properties of each isolated compound through P-glycoprotein substrate since this protein was reported to be responsible for the inhibition of P388 cells. Molecular docking was performed using AutoDock4 and AutoDockTools software to know the binding energy and interaction of isolate compounds against the P-glycoprotein substrate. ADMET properties calculation was done using the pkCSM web server for all compounds. Molecular docking results showed that Kurzichalcolactone B (7) isolated from C. lucida had the lowest binding energy. It resulted in the highest total intermolecular energy from the contribution of van der Waals and hydrogen bond energy. The lowest binding energy is indicating the stable interaction of ligand and substrate. Calculation of ADMET properties resulted that some of the isolate compounds fulfilling the minimum standard parameters in ADMET properties.http://jos.unsoed.ac.id/index.php/jm/article/view/6364 |
| spellingShingle | Herlina Rasyid Riska Mardiyanti Ihsanul Arief Wahyu Dita Saputri An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties Molekul |
| title | An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties |
| title_full | An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties |
| title_fullStr | An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties |
| title_full_unstemmed | An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties |
| title_short | An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties |
| title_sort | insight of cryptocarya secondary metabolites as anticancer p388 study of molecular docking and admet properties |
| url | http://jos.unsoed.ac.id/index.php/jm/article/view/6364 |
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