Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis
Our findings highlight 27-deoxyactein as a promising MDM2 inhibitor with strong binding affinity, stability, and a favorable pharmacokinetic profile. This study provides a computational foundation for further experimental validation, supporting the potential of terpenoid-based MDM2 inhibitors in BC therapy.
Authors
- Md. Liakot Ali (ORCID: https://orcid.org/0009-0005-1945-6598)
- Rashedul Alam (ORCID: https://orcid.org/0000-0001-5860-3742)
- S. M. Moazzem Hossen (ORCID: https://orcid.org/0000-0001-7168-3257)
- Hea‐Jong Chung (ORCID: https://orcid.org/0000-0002-1185-7654)
- Neamul Hoque (ORCID: https://orcid.org/0009-0003-3704-7945)
- Fabiha Noushin
- Tanzina Sharmin Nipun (ORCID: https://orcid.org/0000-0002-0963-0688)
- Mohammed Fazlul Kabir (ORCID: https://orcid.org/0000-0002-5885-4514)
- Md. Mahmudul Hasan (ORCID: https://orcid.org/0000-0003-3332-1823)
- Eva Azme (ORCID: https://orcid.org/0009-0005-2621-0094)
- Md. Asraful Islam (ORCID: https://orcid.org/0000-0002-8070-6286)
Institutions
- Harrisburg University of Science and Technology (US)
- Medical University of South Carolina (US)
- Honam University (KR)
- MUSC Hollings Cancer Center (US)
- Korea Basic Science Institute (KR)
- Korea University of Science and Technology (KR)
- University of Chittagong (BD)
Publication Details
- Journal
- Frontiers in Chemistry
- Published
- 2025-04-16
- DOI
- https://doi.org/10.3389/fchem.2025.1527008
- Citations
- 11
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 16.55
Funders
- National Research Foundation
- Korea Basic Science Institute
- Ministry of Science and ICT, South Korea