Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Faculty Publications Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Creator An entity primarily responsible for making the resource Chundattu, Sony J.; Muthukumar, D.; Sunajadevi, Kalathiparambil Rajendra Pai Title A name given to the resource Theoretical insights into the role of nanoclusters in anticancer drug delivery systems Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2025 Source A related resource from which the described resource is derived Computational and Theoretical Chemistry;Volume;1253;Issue;;Article No.;115458; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.comptc.2025.115458" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.comptc.2025.115458</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105014380155?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105014380155?origin=resultslist</a> Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant Chundattu S.J., Department of Sciences and Humanities, School of Engineering and Technology, Christ University, Karnataka, Bangalore, 560074, India; Muthukumar D., Department of Chemistry, Christ University, Karnataka, Bangalore, 560029, India; Sunajadevi K.R.P., Department of Chemistry, Christ University, Karnataka, Bangalore, 560029, India Description An account of the resource The present investigation focuses on the adsorption of Deguelin and Raloxifene, two potential anticancer drugs, on beryllium oxide (Be12O12) and magnesium oxide (Mg12O12) nanoclusters using advanced computational approaches. The pristine nanoclusters are first optimized for their structural and electronic properties, revealing unique geometric and electronic characteristics that influence their interaction with the drug molecules. Various initial configurations are explored to identify the most stable adsorption sites, with adsorption energies (Eads) indicating significant interactions between the drug molecules and the nanoclusters. The adsorption on Mg12O12 nanoclusters displays chemisorption behavior with higher Eads values, whereas Be12O12 nanoclusters exhibit physisorption, implying a weaker yet stable interaction. Furthermore, electronic structure analysis, including density of states (DOS) and HOMO-LUMO gap evaluations, indicated that drug adsorption alters the electronic properties of the nanoclusters, particularly for Be12O12, where a notable reduction in the band gap is observed. These findings suggest that Be12O12 and Mg12O12 nanoclusters hold promise as effective carriers for Deguelin and Raloxifene, offering insights into their potential application in targeted drug delivery systems. 2025 Elsevier B.V. Subject The topic of the resource Be₁₂O₁₂; Deguelin; HOMO; LUMO; Mg₁₂O₁₂; Raloxifene Publisher An entity responsible for making the resource available Elsevier B.V. Relation A related resource ISSN: 2210271X; Language A language of the resource English Type The nature or genre of the resource Article Rights Information about rights held in and over the resource Restricted Access; Hardcopy may be available in the library Format The file format, physical medium, or dimensions of the resource online