Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones
IntroductionMore than a thousand new marine natural products have been isolated each year over the past ten years, and compared to synthetic compounds, the success ratio of approved marine drugs to the total number of reported potential marine natural products is extremely high. In a recent in vitro...
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Frontiers Media S.A.
2025-05-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2025.1545834/full |
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| author | Prasenjit Bhowmik Rahul Mallick Asim K. Duttaroy |
| author_facet | Prasenjit Bhowmik Rahul Mallick Asim K. Duttaroy |
| author_sort | Prasenjit Bhowmik |
| collection | DOAJ |
| description | IntroductionMore than a thousand new marine natural products have been isolated each year over the past ten years, and compared to synthetic compounds, the success ratio of approved marine drugs to the total number of reported potential marine natural products is extremely high. In a recent in vitro cytotoxicity test, 11 suberitenones–a class of oxidized sesterterpenes–were identified and shown to have low levels of cytotoxicity. This study focuses on the investigation of the anti-neoplastic ability of of these suberitenones through different in silico analysis.MethodsThe study uses a variety of computational techniques, including quantitative structure–activity relationship (QSAR), ADMET, prediction of activity spectra for substances (PASS) prediction, network pharmacology, molecular docking, and molecular dynamics simulation.Results and discussionThe molecular docking showed that Suberitenone I, Secosuberitenone A, and Suberitenone J exhibited higher binding affinity of - 8.9, -9.4, and -8.8 kcal/mole against CASP3, MAPK3, and EGFR respectively which is further supported by molecular dynamics simulation analysis and can be considered for in vitro and in vivo investigation as potential antineoplastic agents. |
| format | Article |
| id | doaj-art-0b3989a2faa346a6afd08fac4c2b2a38 |
| institution | DOAJ |
| issn | 2296-2646 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj-art-0b3989a2faa346a6afd08fac4c2b2a382025-08-20T03:12:24ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-05-011310.3389/fchem.2025.15458341545834Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenonesPrasenjit Bhowmik0Rahul Mallick1Asim K. Duttaroy2Department of Chemistry-BMC, Biochemistry, Disciplinary Domain of Science and Technology, Uppsala University, Uppsala, SwedenA.I. Virtanen Institute for Molecular Sciences, Faculty of Health Sciences, University of Eastern Finland, Kuopio, FinlandDepartment of Nutrition, Institute of Medical Sciences, Faculty of Medicine, University of Oslo, Oslo, NorwayIntroductionMore than a thousand new marine natural products have been isolated each year over the past ten years, and compared to synthetic compounds, the success ratio of approved marine drugs to the total number of reported potential marine natural products is extremely high. In a recent in vitro cytotoxicity test, 11 suberitenones–a class of oxidized sesterterpenes–were identified and shown to have low levels of cytotoxicity. This study focuses on the investigation of the anti-neoplastic ability of of these suberitenones through different in silico analysis.MethodsThe study uses a variety of computational techniques, including quantitative structure–activity relationship (QSAR), ADMET, prediction of activity spectra for substances (PASS) prediction, network pharmacology, molecular docking, and molecular dynamics simulation.Results and discussionThe molecular docking showed that Suberitenone I, Secosuberitenone A, and Suberitenone J exhibited higher binding affinity of - 8.9, -9.4, and -8.8 kcal/mole against CASP3, MAPK3, and EGFR respectively which is further supported by molecular dynamics simulation analysis and can be considered for in vitro and in vivo investigation as potential antineoplastic agents.https://www.frontiersin.org/articles/10.3389/fchem.2025.1545834/fullnetwork pharmacologymolecular dockingmolecular dynamics simulationsuberitenoneCASP3MAPK3 |
| spellingShingle | Prasenjit Bhowmik Rahul Mallick Asim K. Duttaroy Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones Frontiers in Chemistry network pharmacology molecular docking molecular dynamics simulation suberitenone CASP3 MAPK3 |
| title | Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones |
| title_full | Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones |
| title_fullStr | Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones |
| title_full_unstemmed | Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones |
| title_short | Network pharmacology and molecular dynamics simulation reveal antineoplastic potential of Antarctic sponge-derived suberitenones |
| title_sort | network pharmacology and molecular dynamics simulation reveal antineoplastic potential of antarctic sponge derived suberitenones |
| topic | network pharmacology molecular docking molecular dynamics simulation suberitenone CASP3 MAPK3 |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2025.1545834/full |
| work_keys_str_mv | AT prasenjitbhowmik networkpharmacologyandmoleculardynamicssimulationrevealantineoplasticpotentialofantarcticspongederivedsuberitenones AT rahulmallick networkpharmacologyandmoleculardynamicssimulationrevealantineoplasticpotentialofantarcticspongederivedsuberitenones AT asimkduttaroy networkpharmacologyandmoleculardynamicssimulationrevealantineoplasticpotentialofantarcticspongederivedsuberitenones |