ItemArticle

Theoretical insights into the role of nanoclusters in anticancer drug delivery systems

Title
Theoretical insights into the role of nanoclusters in anticancer drug delivery systems
Creator
Chundattu, Sony J.; Muthukumar, D.; Sunajadevi, Kalathiparambil Rajendra Pai
Description
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.
Source
Computational and Theoretical Chemistry;Volume;1253;Issue;;Article No.;115458;
Date
01-01-2025
Publisher
Elsevier B.V.
Subject
Be12O12; Deguelin; HOMO; LUMO; Mg12O12; Raloxifene
Coverage
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
Rights
Restricted Access; Hardcopy may be available in the library
Relation
ISSN: 2210271X;
Format
online
Language
English
Type
Article

Citation

Chundattu, Sony J.; Muthukumar, D.; Sunajadevi, Kalathiparambil Rajendra Pai, “Theoretical insights into the role of nanoclusters in anticancer drug delivery systems,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 19, 2026, https://archives.christuniversity.in/items/show/22236.

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