Enhancing aptamer selection in alzheimer's disease: integrating structure prediction and molecular dynamics simulations.

ABSTRACT: Alzheimer's disease is the most frequent neurodegenerative disease and the leading cause of dementia worldwide. With disease-modifying treatments highly requested, numerous aptamers have been experimentally selected, showing high affinity and specificity binding to the main drivers in the pathology. Still, more studies are needed to compare the biochemical properties and target interactions to streamline the generation of high-efficacy therapeutics. With recent improvements in bioinformatics, we predicted the 2D and 3D structures of known aptamers based on literature-derived sequences, followed by molecular dynamics, molecular docking, and MM/PBSA binding affinity simulations of the aptamer-target complexes. We observed a strong correlation between experimental affinity values and predicte

SUBMITTER: Lohnes BJ 

PROVIDER: S-EPMC12287316 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature