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ORIGINAL RESEARCH article
Front. Chem.
Sec. Medicinal and Pharmaceutical Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1545834
In silico investigation of potential antineoplastic suberitenones from Antarctic Sponge Suberites sp: network pharmacology, QSAR, ADMET, molecular docking, and molecular dynamics simulation approaches
Provisionally accepted- 1Uppsala University, Uppsala, Uppsala, Sweden
- 2University of Eastern Finland, Kuopio, Northern Savonia, Finland
- 3University of Oslo, Oslo, Norway
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Recently, 11 suberitenones, which are a class of oxidized sesterterpenes, have been characterized and found to exhibit low level of cytotoxicity in in vitro cytotoxicity assay. This study focuses on the investigation of the anti-neoplastic ability of all suberitenones using QSAR, ADMET, PASS prediction and network pharmacology. The 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 anti-neoplastic agents.
Keywords: Network Pharmacology, molecular docking, Molecular Dynamics Simulation, suberitenone, CASP3, MAPK3, EGFR BBB permeability (Log BB) -0.19 -0.23 CNS permeability (Log PS) -1.68 -1.78 Metabolism CYP2D6 substrate No No CYP3A4 substrate Yes Yes CYP3A4 inhibitor No No CYP1A2 inhibitor No No CYP2C19 inhibitor No No CYP2C9 inhibitor No No Excretion
Received: 15 Dec 2024; Accepted: 08 Apr 2025.
Copyright: © 2025 Bhowmik, Mallick and Duttaroy. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Asim K Duttaroy, University of Oslo, Oslo, Norway
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