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In this study, the adsorption behavior of four clinically relevant anticancer drugs, 6-mercaptopurine (6-MP), hydroxyurea (HU), chlormethine (CM), and 5-fluorouracil (5-FU), on a CC1 nanocage was systematically investigated using density functional theory (DFT). Geometry optimizations and thermodynamic analyses were performed at the \u03c9B97XD\/6-31G(d, p) level, while optical properties were assessed through time-dependent DFT (TD-DFT) calculations at the B3LYP\/6-31G(d, p) level. The computed adsorption energies and electronic descriptors revealed that all drug\u2013nanocage interactions are spontaneous and exothermic in an aqueous medium, with 5-FU exhibiting the strongest binding (\u2212\u20098.68\u00a0kcal\/mol). TD-DFT spectra displayed redshifts in absorption peaks after adsorption, signifying charge transfer between the drugs and the CC1 framework. Moreover, topological (QTAIM) and Non-Covalent Interaction (NCI) analyses confirmed that van der Waals forces primarily stabilize the complexes. The short recovery times predicted for the drug-loaded nanocage suggest efficient release kinetics under physiological conditions. Overall, this theoretical study provides a molecular-level perspective on CC1 nanocage\u2013drug interactions, offering useful insights for the rational design of carbon-based nanocarriers in targeted anticancer drug delivery.<\/jats:p>","DOI":"10.1038\/s41598-026-51498-8","type":"journal-article","created":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T07:38:23Z","timestamp":1777966703000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Computational exploration of anticancer drug adsorption on a porous organic nanocage: Insights from density functional theory for targeted nanocarrier design"],"prefix":"10.1038","volume":"16","author":[{"given":"Afrasim","family":"Moin","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahrah Ali","family":"Asiri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mona Al","family":"Hamod","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Noura","family":"Al Hamood","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shahad Mari Salem","family":"Alshahrani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farhat","family":"Fatima","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali H.","family":"Alamri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adel","family":"Al Fatease","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Riyaz Ali M","family":"Osmani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Rahamathulla","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Umme","family":"Hani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,5,5]]},"reference":[{"key":"51498_CR1","doi-asserted-by":"publisher","first-page":"107086","DOI":"10.1016\/j.phrs.2024.107086","volume":"201","author":"M Puccetti","year":"2024","unstructured":"Puccetti, M., Pariano, M., Aur\u00e9lie, S., Giovagnoli, S. & Ricci, M. 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