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oai:figshare.com:article/34072591 2026-10-05T17:38:14Z category_1 category_4 category_146 category_7 category_15 category_21 category_64 portal_63 item_type_3 month_year_10_2026

Balanced Adsorption and Acidic-Condition Interfacial Reorganization of Anticancer Drugs on Doped ZnO Nanocarrier Interfaces Muhittin Emre Ersop (25317040) Şekip Esat Hayber (25317043) Mustafa Kurban (8315331) Biophysics Biochemistry Space Science Medicine Neuroscience Biotechnology Cancer operational protonation challenges mediated nanocarriers require like optimized geometries like final geometries guided computational workflow evaluated using dftb analyzed using geometry sufficient interfacial responsiveness native nonprotonated adsorption distinguishing stable loading substituted zno models specific sabatier windows six anticancer drugs n anchoring groups stable drug loading acidic biological conditions condition interfacial reorganization substituted zno anticancer drugs interfacial adsorption condition reorganization interfacial reorientation construct drug condition response zn ··· weakened interfaces selected monoprotonated selected 5 results show namely 5 mass displacement interface weakening including center findings provide edge candidates design strategy d3 calculations conservative interface based descriptors balanced adsorption anchor switching >< sub Adsorption-mediated nanocarriers require a balance between stable drug loading and sufficient interfacial responsiveness under acidic biological conditions. Here, we present a Sabatier-guided computational workflow to examine the interfacial adsorption and acidic-condition response of six anticancer drugs, namely 5-fluorouracil, capecitabine, cyclophosphamide, gemcitabine, methotrexate, and paclitaxel, on doped ZnO nanocarrier interfaces. Mg-, Ca-, Na-, K-, and N-substituted ZnO models were evaluated using DFTB/COSMO/D3 calculations. Native nonprotonated adsorption was first used to construct drug-specific Sabatier windows and to select balanced-loading and weak-edge candidates. Selected monoprotonated (H1) and diprotonated (H2) microstates were then used as operational protonation challenges, motivated by mildly and more strongly acidic biological environments rather than interpreted as p<i>K</i>_a-weighted physical pH states, and were analyzed using geometry-based descriptors, including center-of-mass displacement, final cation–heteroatom contact distance, Zn···O/Zn···N contacts, and anchor switching. The results show that balanced-loading candidates generally retain stable interfacial contact after acidic perturbation, whereas weak-edge candidates are more susceptible to anchor switching, interfacial reorientation, and interface weakening. Desorption-like optimized geometries are observed only for selected 5-fluorouracil microstates on K-substituted ZnO, while larger drugs mainly preserve surface association through alternative O/N anchoring groups. These findings provide a conservative interface-design strategy for distinguishing stable loading, acidic-condition reorganization, weakened interfaces, and desorption-like final geometries on doped ZnO nanocarrier interfaces. 2026-10-05T00:00:00Z Dataset Dataset 10.1021/acs.langmuir.6c04140.s002 https://figshare.com/articles/dataset/Balanced_Adsorption_and_Acidic-Condition_Interfacial_Reorganization_of_Anticancer_Drugs_on_Doped_ZnO_Nanocarrier_Interfaces/34072591 CC BY-NC 4.0