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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\u2010inflammatory, and antimicrobial effects. This review consolidates the computational insights driving the design of benzosuberane\u2010based 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\u2010intercalators. These interactions regulate critical oncogenic pathways, offering mechanistic details that highlight the compounds\u2019 potential for enhanced specificity and therapeutic efficacy. Among the cancer targets, benzosuberane\u2010based compounds acting as antivascular agents and DNA\u2010targeting 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\u2010mediated modulation of cancer pathway and identifying promising compounds, this work aims to guide future research and advance drug discovery pipelines.<\/jats:p>","DOI":"10.1002\/cmdc.202500365","type":"journal-article","created":{"date-parts":[[2025,9,3]],"date-time":"2025-09-03T20:17:17Z","timestamp":1756930637000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Molecular Docking and Target\u2010Specific Binding Profiles of Benzosuberane\u2010Based Compounds"],"prefix":"10.1002","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-8462-5376","authenticated-orcid":false,"given":"Michail A.","family":"Saragatsis","sequence":"first","affiliation":[{"name":"School of Food Science and Environmental Health Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Food Innovation and Health Research Centre Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Sustainability and Health Research Hub (SHRH) Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 H6K8 Dublin Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gemma K.","family":"Kinsella","sequence":"additional","affiliation":[{"name":"School of Food Science and Environmental Health Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Food Innovation and Health Research Centre Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Sustainability and Health Research Hub (SHRH) Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 H6K8 Dublin Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"James F.","family":"Curtin","sequence":"additional","affiliation":[{"name":"School of Food Science and Environmental Health Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Sustainability and Health Research Hub (SHRH) Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 H6K8 Dublin Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1079-5364","authenticated-orcid":false,"given":"Tao","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Food Science and Environmental Health Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Food Innovation and Health Research Centre Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 ADY7 Dublin Ireland"},{"name":"Sustainability and Health Research Hub (SHRH) Technological University of Dublin  Grangegorman Lower, Dublin 7 D07 H6K8 Dublin Ireland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,9,3]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.32604\/biocell.2023.026615"},{"key":"e_1_2_9_3_1","unstructured":"International Agency for Research on Cancer (IARC) GLOBOCAN 2020: Cancer Today\u2013Data Tables2022 https:\/\/gco.iarc.who.int\/en(accessed: December 2024)"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1177\/20503121211034366"},{"key":"e_1_2_9_5_1","first-page":"1","volume":"13","author":"Arjmand B.","year":"2022","journal-title":"Front. 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