Affinity and selectivity of cardiac versus skeletal troponin I towards cardiac troponin I antibody: a computational study

Cardiac troponin I (cTnI) is currently the gold-standard biomarker for the fast and early detection of a myocardial failure. Within this context, in this work we report a computational study of the interactions of the cTnI antibody (αcTnI) capture probe with cTnI and its principal interferon, skeletal troponin I (sTnI). This study allows having a better understanding of those biochemical interactions and to computationally predict the binding performance and the selectivity of the αcTnI to cTnI versus sTnI. This information is very relevant for the development of analysis systems for myocardial failure diagnosis based on cTnI detection.

The computational study was performed using different simulation platforms. FTSite and FTMap were used for the determination and mapping of the binding sites sequences [1]. Then, FTDock and pyDock were used to study the molecular dockings [2]. Thus, several energies parameters were generated and represented as well.

This study can also be applied to a wide range of different scenarios were other targets (e.g., lipids, oligonucleotides, etc.) or other applications (e.g., pharmacological drug design) are considered.

References:

[1] Y. Yuan, J. Pei, L. Lai. Curr. Pharm. Des. 2016, 19 (12), 2326-2333.

[2] M. Cheng, L. Blundell, J. Fernandez-Recio. Proteins. 2007, 68, 503-515.