Bioinformatics design of peptide binding to the human cardiac troponin I

• Published in: PloS one Vol. 19; no. 10; p. e0305770
• Main Authors: Jauhar, Muhammad Miftah, Damairetha, Filasta Rachel, Mardliyati, Etik, Ulum, Mokhamad Fakhrul, Syaifie, Putri Hawa, Fahmi, Fahmi, Satriawan, Ardianto, Shalannanda, Wervyan, Anshori, Isa
• Format: Journal Article
• Language: English
• Published: Public Library of Science 22.10.2024
• Subjects: Care and treatment; Computational biology; Diagnosis; Heart attack; Information management; Peptides; Properties; Indonesia
• ISSN: 1932-6203; 1932-6203
• DOI: 10.1371/journal.pone.0305770

Cardiovascular disease has reached a mortality rate of 470,000 patients each year. Myocardial infarction accounts for 49.2% of these deaths, and the cTnI protein is a crucial target in diagnosing myocardial infarction. A peptide-based bioreceptor design using a computational approach is a good candidate to be developed for a rapid, effective, and selective detection method for cTnI although it is still lacking in study. Hence, to address the scientific gap, we develop a new candidate peptide for the cTnI biosensor by bioinformatics method and present new computational approaches. The sequential point mutations were made to the selected peptide to increase its stability and affinity for cTnI. Next, molecular docking was performed to select the mutated peptide, and one of the best results was subjected to the molecular dynamics simulation. Finally, the results showed that the best peptide showed the lowest affinity and good stability among other mutated peptide designs for interacting with the cTnI protein. In addition, the peptide has been tested to have a higher specificity towards cTnI than its major isomer, sTnI, through molecular docking and molecular dynamics simulation. Therefore, the peptide is considered a good potential bioreceptor for diagnosing myocardial infarction diseases.