The systematic evolution of ligands by exponential enrichment (SELEX) method utilized in the discovery of aptamers for various targets is often limited in its efficiency by challenges of reagent consumption and time demands. This aim of this study was to design a computational workflow, for the discovery of an aptamer for the iron-regulated surface determinants protein (IsdA) of Staphylococcus aureus that can be used for the discovery of aptamers in general for a myriad of protein targets.<br/>Our results show that aptamers discovered through this computational SELEX approach showed a better performance in comparison to the existing experimentally discovery IsdA aptamer in single-molecule Forster resonance energy transfer (FRET) binding affinity studies. Further, calculations of dissociation free energy in a multi-replica exchange molecular dynamics simulation confirms these results showing that computational SELEX methods could be used to improve the aptamer discovery process in terms of speed and reagent consumption

<i>In silico</i> selection of high-affinity aptamers to iron-regulated surface determinants protein (IsdA) of staphylococcus aureus using a computational workflow with Forster resonance energy transfer(FRET) validation

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In silico selection of high-affinity aptamers to iron-regulated surface determinants protein (IsdA) of staphylococcus aureus using a computational workflow with Forster resonance energy transfer(FRET) validation