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 Harilal, Calvin Carl; Lephalala, Matshidiso; Shahbaaz, Mohd; Gupta, Anjali; Kanchi, Suvardhan; Uwaya, Gloria Ebube; Bisetty, Krishna Title A name given to the resource Leveraging QSPR-guided ZIF selection for MWCNTs/ZIF-8 platforms for electrochemical immunosensing of lactoferrin Date A point or period of time associated with an event in the lifecycle of the resource 01-01-2026 Source A related resource from which the described resource is derived Journal of Electroanalytical Chemistry;Volume;1014;Issue;;Article No.;120173; Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1016/j.jelechem.2026.120173" target="_blank" rel="noreferrer noopener">https://doi.org/10.1016/j.jelechem.2026.120173</a> <br /><br /><a href="https://www.scopus.com/pages/publications/105037063819?origin=resultslist" target="_blank" rel="noreferrer noopener">https://www.scopus.com/pages/publications/105037063819?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 Harilal C.C., Department of Chemistry, Faculty of Applied Sciences, Durban University of Technology, P. O Box 1334, Durban, 4000, South Africa; Lephalala M., Department of Chemistry, Faculty of Applied Sciences, Durban University of Technology, P. O Box 1334, Durban, 4000, South Africa; Shahbaaz M., Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1A, Aachen, 52074, Germany; Gupta A., Department of Chemistry and Sustainability, School of Basic Sciences, Galgotias University, Uttar Pradesh, Greater Noida, 201306, India; Kanchi S., Department of Chemistry, CHRIST University, Bengaluru, 560029, India, Centre for Renewable Energy and Environmental Sustainability, CHRIST University, Bengaluru, 560 029, India; Uwaya G.E., Department of Chemistry, Faculty of Applied Sciences, Durban University of Technology, P. O Box 1334, Durban, 4000, South Africa; Bisetty K., Department of Chemistry, Faculty of Applied Sciences, Durban University of Technology, P. O Box 1334, Durban, 4000, South Africa Description An account of the resource This study presents a data-driven workflow integrating quantitative structureproperty relationship (QSPR) modelling with Monte Carlo (MC) adsorption simulations to guide zeolitic imidazolate framework (ZIF) selection for lactoferrin (LF) immunosensing.MC simulations calculated adsorption energies (Eads) of LF across 27 ZIFs, represented using MOFid/MOFkey-encoded SMILES notation, enabling construction of a predictive QSPR model (top-performing model: PLS, R2=0.891, Q2=0.888). The model successfully ranked ZIFs according to predicted LF affinity, with ZIF-8 emerging as the optimal candidate based on computational predictions, structural robustness, and synthetic accessibility. Following computational validation through molecular docking, ZIF-8 was integrated with multiwalled carbon nanotubes (MWCNTs) on a glassy carbon electrode (GCE), enabling noncovalent immobilization of anti-LF antibodies. Electrochemical measurements performed using square-wave voltammetry (SWV) with a ferri/ferrocyanide [Fe(CN)6] 3?/4- redox probe demonstrated a linear response over 1060ng/mL LF (R2=0.994), a limit of detection (LOD) of 4.78ng/mL, and recoveries of 95105% in spiked milk samples with reproducibility ?8% RSD (n=3). Shelf-life studies showed 74% signal retention after four weeks of storage at 4C. Electrochemical analysis revealed a synergistic enhancement of charge transfer (Rct) in the MWCNTs/ZIF-8 composite (0.572k? vs. 12.79k? for bare GCE). This work demonstrates a transferable, computationally driven framework for screening framework materials in MOF/ZIF-based biosensors, bridging predictive materials design with experimental device fabrication for broad applications in clinical diagnostics and food quality monitoring. 2026 Published by Elsevier B.V. Subject The topic of the resource Electrochemical immunosensor; Lactoferrin; QSPR; Zeolitic imidazolate frameworks Publisher An entity responsible for making the resource available Elsevier B.V. Relation A related resource ISSN: 15726657; CODEN: JECHE 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