Title : Structure-Based In Silico Modeling of Avimers for CNTF Detection in Autism
Abstract:
Autism spectrum disorder (ASD) lacks fast and reliable blood and molecular detection methods, making early diagnosis difficult. The purpose of this project was to design avimer molecules to bind to the au sm-associated protein CNTF using structure-guided computational modeling. The research ques on was whether engineered avimers could form strong and stable molecular interactions with CNTF. The three-dimensional structure of CNTF was obtained from UniProt, and avimer scaffolds were designed using molecular modeling soware. Protein–protein docking simulations were performed to evaluate binding between CNTF and multiple avimer variants. The number of molecular interactions, including hydrogen bonds, ionic interactions, and hydrophobic contacts, was recorded for each design. The strongest avimer candidate formed 9 hydrogen bonds, 3 ionic interactions, and more than 15 hydrophobic contacts with CNTF, while weaker variants formed fewer than 5 hydrogen bonds and fewer than 8 hydrophobic contacts. Thermostability predic on analysis showed that the opmized avimer had an esmated stability increase of about 10-12% compared to the original complex, which shows improved structural reliability. These results indicate that structure-guided design can produce avimers with strong predicted interactions and stable folding when bound to CNTF. The data supports the hypothesis that engineered avimers can selectively recognize au sm-associated proteins at the molecular level. This research may contribute to the future development of biosensor based diagnostic tools for detecting au sm-related proteins, which could allow faster screening and improved early intervention.
