Docking Simulation and Sandwich Assay for Aptamer-Based Botulinum Neurotoxin Type C Detection

Area of Science:

• Biotechnology
• Molecular Biology
• Biochemistry

Background:

• Aptamers are crucial in diagnostics and medicine due to their specific molecular binding.
• Experimental determination of aptamer-target binding structures is challenging.
• Computer-driven docking simulations aid in predicting molecular interactions.

Purpose of the Study:

• To screen and select aptamers with high binding affinity for Botulinum toxin type C (BoNT/C).
• To evaluate the utility of molecular docking simulations in aptamer selection.
• To develop a sensitive detection method for BoNT/C using selected aptamers.

Main Methods:

• Systematic evolution of ligands by exponential enrichment (SELEX) for aptamer screening.
• Surface plasmon resonance (SPR) for binding affinity analysis.
• Molecular operating environment (MOE) docking simulations for binding model evaluation.

Main Results:

• A pair of aptamers with high binding affinity to BoNT/C were identified.
• Docking simulations confirmed aptamers binding to distinct sites on BoNT/C.
• A sandwich assay utilizing the selected aptamers detected BoNT/C at concentrations as low as ~0.2 ng mL⁻¹.

Conclusions:

• Molecular docking simulations are effective for screening and selecting aptamers against specific targets.
• The identified aptamer pair enables sensitive detection of BoNT/C.
• This approach offers a valuable strategy for developing aptamer-based diagnostics.