Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach

Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach

Cardiac troponin I (cTnI) is a crucial biomarker for the early detection of acute myocardial infarction (AMI), playing a significant role in cardiac health assessment. Molecularly imprinted polymers (MIPs) are valued for their stability, ease of fabrication, reusability, and selectivity. However, us...

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Bibliographic Details
Main Authors: Mohammad Sadegh Sadeghi Googheri, Davide Campagnol, Paolo Ugo, Samira Hozhabr Araghi, Najmeh Karimian
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Chemosensors
Subjects:
molecular dynamics simulations
molecularly imprinted polymer
dummy template
cardiac Troponin I
binding energy
electrochemical biosensor
Online Access:https://www.mdpi.com/2227-9040/13/1/26
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Summary:Cardiac troponin I (cTnI) is a crucial biomarker for the early detection of acute myocardial infarction (AMI), playing a significant role in cardiac health assessment. Molecularly imprinted polymers (MIPs) are valued for their stability, ease of fabrication, reusability, and selectivity. However, using the analyte as a template can be costly, especially if the analyte is expensive. In such cases, a dummy template (DT) with similar chemico-physical properties can be useful. This study aimed to design a DT-MIP for cTnI detection using cytochrome <i>c</i> (Cyt <i>c</i>) as the template, combining computational and experimental approaches. Molecular docking identified binding sites on Cyt <i>c</i> and cTnI for poly(o-phenylenediamine) (5PoPD) pentamers. Interactions and binding energies were examined using all-atom molecular dynamics (MDs) simulations and structural interaction fingerprint (SIFt) calculations. A DT-MIP-modified electrode for cTnI detection was prepared by electropolymerizing o-PD in the presence of Cyt <i>c</i> as a dummy template. Electrochemical techniques monitored the electropolymerization, template removal, and binding of the target analyte. The experimental results showed that the DT-MIPs exhibited a high binding affinity for cTnI, consistent with the binding energies observed in MD simulations. The satisfactory correlation between experimental and computational results validated our model-based approach for the rational design of dummy template molecularly imprinted polymers.
ISSN:2227-9040

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