Aptamers are single stranded DNA, RNA or peptide sequences having the ability
to bind a variety of specific targets (proteins, molecules as well as ions).
Therefore, aptamer production and selection for therapeutic and diagnostic
applications is very challenging. Usually they are in vitro generated, but,
recently, computational approaches have been developed for the in silico
selection, with a higher affinity for the specific target. Anyway, the
mechanism of aptamer-ligand formation is not completely clear, and not obvious
to predict. This paper aims to develop a computational model able to describe
aptamer-ligand affinity performance by using the topological structure of the
corresponding graphs, assessed by means of numerical tools such as the
conventional degree distribution, but also the rank-degree distribution
(hierarchy) and the node assortativity. Calculations are applied to the
thrombin binding aptamer (TBA), and the TBA-thrombin complex, produced in the
presence of Na+ or K+. The topological analysis reveals different affinity
performances between the macromolecules in the presence of the two cations, as
expected by previous investigations in literature. These results nominate the
graph topological analysis as a novel theoretical tool for testing affinity.
Otherwise, starting from the graphs, an electrical network can be obtained by
using the specific electrical properties of amino acids and nucleobases.
Therefore, a further analysis concerns with the electrical response, which
reveals that the resistance sensitively depends on the presence of sodium or
potassium thus posing resistance as a crucial physical parameter for testing
affinity.Comment: 12 pages, 5 figure
