ORCID
- Michail A. Saragatsis: 0009-0002-8462-5376
- Gemma K. Kinsella: 0000-0002-6329-5841
- James F. Curtin: 0000-0002-9320-9254
- Tao Zhang: 0000-0003-1079-5364
Abstract
Cancer, a leading cause of global mortality, is characterized by uncontrolled cell proliferation and remains a significant therapeutic challenge due to drug resistance and treatment failures. Despite advancements in targeted therapies, novel agents are still in strong demand. Benzosuberane, a bicyclic scaffold present in natural products such as colchicine and theaflavin, has emerged as a promising structural core in cancer therapeutics due to its structural flexibility and diverse biological activities, including antitumor, anti-inflammatory, and antimicrobial effects. This review consolidates the computational insights driving the design of benzosuberane-based compounds as effective antitumor agents. Focusing on molecular docking studies, it highlights the interaction profiles with various target classes, including antivascular agents, kinase inhibitors, receptor modulators, and DNA-intercalators. These interactions regulate critical oncogenic pathways, offering mechanistic details that highlight the compounds’ potential for enhanced specificity and therapeutic efficacy. Among the cancer targets, benzosuberane-based compounds acting as antivascular agents and DNA-targeting agents emerged as the most promising, based on consistent binding affinities, cytotoxicity, and binding interaction profiles across breast, lung, and colon cancer cell lines. By summarizing the structural and molecular requirements for benzosuberane-mediated modulation of cancer pathway and identifying promising compounds, this work aims to guide future research and advance drug discovery pipelines.
Keywords
benzosuberane scaffold, benzosuberone, cancer, drug design, molecular modelling
DOI Link
Publication Date
2025-11-06
Publication Title
ChemMedChem
Volume
20
Issue
21
ISSN
1860-7179
Deposit Date
2025-09-24
Funding
The authors would like to thank Technological University Dublin for providing the PhD scholarship support (PB04565).
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Additional Links
Recommended Citation
Saragatsis, M., Kinsella, G., Curtin, J., & Zhang, T. (2025) 'Molecular Docking and Target‐Specific Binding Profiles of Benzosuberane‐Based Compounds', ChemMedChem, 20(21). Available at: 10.1002/cmdc.202500365