IN SILICO DESIGN OF PEPTIDES AND BIOSENSOR SUBSTRATES FOR THE DEVELOPMENT OF BIOSENSORS TO DETECT FOOT AND MOUTH DISEASE VIRUS (FMDV) SEROTYPE O

• Main Author: Albertus Moektijaya, Richard
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/85144
• Institution: Institut Teknologi Bandung

In 2022, Indonesia experienced an outbreak of Foot and Mouth Disease (FMD) caused by the O serotype virus, attacking cloven-hoofed animals with high transmission and causing significant economic losses. In addition, its physiological symptoms are difficult to distinguish from other livestock diseases, making the development of sensitive, specific, portable, and rapid biosensors a promising solution. Kinanthi, D. G., (2023) designed the P1 peptide bioreceptor in silico to recognize the FMD virus serotype O. However, further research on the interaction of this bioreceptor with substrates and linker molecules is needed before full functionalization and integration into the manufacturing stage. In this study, molecular docking was performed with the P1 peptide bioreceptor, carbon- based substrates (graphene, graphene oxide, and carbon nanotubes - CNT), and PBSE as a linker molecule. Systems involving the P1 peptide, PBSE, and substrates produced negative binding free energy, but systems combining all three showed higher or positive values. The optimal interaction involved anchoring one peptide with two PBSE molecules, ensuring stability without disrupting the amino acids critical for binding with the viral protein. Molecular dynamics simulations confirmed the stability of the P1 peptide when linked with PBSE and interacting with CNT. However, the peptide struggled to interact with the activated end of PBSE under neutral conditions, indicating that pre-linking the peptide-PBSE is necessary during preparation. On the other hand, systems using graphene sheets as a substrate were unstable, suggesting that CNT with PBSE is a potential candidate for further development of an FMD virus serotype O detection biosensor. This study emphasizes the importance of pre-linking the P1 peptide with PBSE, which is confirmed to interact well for immobilization on the CNT surface through its pyrene group. Further research is also recommended to refine the existing system to achieve better final system conformation.