ItemArticle

Leveraging QSPR-guided ZIF selection for MWCNTs/ZIF-8 platforms for electrochemical immunosensing of lactoferrin

Title
Leveraging QSPR-guided ZIF selection for MWCNTs/ZIF-8 platforms for electrochemical immunosensing of lactoferrin
Creator
Harilal, Calvin Carl; Lephalala, Matshidiso; Shahbaaz, Mohd; Gupta, Anjali; Kanchi, Suvardhan; Uwaya, Gloria Ebube; Bisetty, Krishna
Description
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.
Source
Journal of Electroanalytical Chemistry;Volume;1014;Issue;;Article No.;120173;
Date
01-01-2026
Publisher
Elsevier B.V.
Subject
Electrochemical immunosensor; Lactoferrin; QSPR; Zeolitic imidazolate frameworks
Coverage
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
Rights
Restricted Access; Hardcopy may be available in the library
Relation
ISSN: 15726657; CODEN: JECHE
Format
online
Language
English
Type
Article

Citation

Harilal, Calvin Carl; Lephalala, Matshidiso; Shahbaaz, Mohd; Gupta, Anjali; Kanchi, Suvardhan; Uwaya, Gloria Ebube; Bisetty, Krishna, “Leveraging QSPR-guided ZIF selection for MWCNTs/ZIF-8 platforms for electrochemical immunosensing of lactoferrin,” CHRIST (Deemed To Be University) Institutional Repository, accessed June 18, 2026, https://archives.christuniversity.in/items/show/22337.

Output Formats