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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2025-01-01
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| author | Mohammad Sadegh Sadeghi Googheri Davide Campagnol Paolo Ugo Samira Hozhabr Araghi Najmeh Karimian |
| author_facet | Mohammad Sadegh Sadeghi Googheri Davide Campagnol Paolo Ugo Samira Hozhabr Araghi Najmeh Karimian |
| author_sort | Mohammad Sadegh Sadeghi Googheri |
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| description | 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. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2025-01-01 |
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| spelling | doaj-art-e219328c84384c3ca02d83bea0c0b9df2025-01-24T13:26:56ZengMDPI AGChemosensors2227-90402025-01-011312610.3390/chemosensors13010026Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental ApproachMohammad Sadegh Sadeghi Googheri0Davide Campagnol1Paolo Ugo2Samira Hozhabr Araghi3Najmeh Karimian4Instituto de Investigación Interdisciplinaria (I3), Vicerrectoría Académica, Universidad de Talca, 1 Poniente 1141, Talca 3460000, ChileDepartment of Molecular Sciences and Nanosystems, University Ca’ Foscari of Venice, Via Torino 155, 30172 Venice, ItalyDepartment of Molecular Sciences and Nanosystems, University Ca’ Foscari of Venice, Via Torino 155, 30172 Venice, ItalyLaboratory of Materials Science, Instituto de Química de Recursos Naturales, Universidad de Talca, Casilla 747, Talca 3460000, ChileDepartment of Molecular Sciences and Nanosystems, University Ca’ Foscari of Venice, Via Torino 155, 30172 Venice, ItalyCardiac 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.https://www.mdpi.com/2227-9040/13/1/26molecular dynamics simulationsmolecularly imprinted polymerdummy templatecardiac Troponin Ibinding energyelectrochemical biosensor |
| spellingShingle | Mohammad Sadegh Sadeghi Googheri Davide Campagnol Paolo Ugo Samira Hozhabr Araghi Najmeh Karimian Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach Chemosensors molecular dynamics simulations molecularly imprinted polymer dummy template cardiac Troponin I binding energy electrochemical biosensor |
| title | Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach |
| title_full | Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach |
| title_fullStr | Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach |
| title_full_unstemmed | Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach |
| title_short | Dummy Template Molecularly Imprinted Polymers for Electrochemical Detection of Cardiac Troponin I: A Combined Computational and Experimental Approach |
| title_sort | dummy template molecularly imprinted polymers for electrochemical detection of cardiac troponin i a combined computational and experimental approach |
| topic | molecular dynamics simulations molecularly imprinted polymer dummy template cardiac Troponin I binding energy electrochemical biosensor |
| url | https://www.mdpi.com/2227-9040/13/1/26 |
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