Abstract:
Nowadays, non-communicable diseases (NCDs) have been a global health concern, and detection methods still have weaknesses. Recently, one of the most effective methods has been found is a biomarker-base biosensor. In biomarker-base biosensors, the molecular level interaction becomes an important factor for accuracy and sensitivity. In this work, the intermolecular interaction of both wildly used biomarkers protein and nucleic acid is explored using Molecular Dynamics (MD) Simulation. For protein biomarker, Serum Albumin (SA) is selected to be a sample. Various type of SA and the selective aptamer interaction was explored. In this work, all SA can bind to the aptamer with different binding affinites in a similar region but no specific post or conformation is captured. For the nucleic acid biomarker, miR-29a was selected to be a sample. miR-29a and graphene quantum dot (GQD) interaction was investigated. The binding behavior and details are captured. miR-29a can adsorb to the GQD surface. Moreover, the miR-29a molecule shows the clamping conformation. No lying flat orientation of miR29a is observed due to the existence of the preserved hairpin region.
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