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Alpha-hemolysin nanopore allows discrimination of the microcystins variants

Júnior, Janilson J. S., Soares, Thereza A., Pol-Fachin, Laércio, Machado, Dijanah C., Rusu, Victor H., Aguiar, Juliana P., Rodrigues, Cláudio G.
RSC advances 2019 v.9 no.26 pp. 14683-14691
Cyanobacteria, aqueous solutions, computer simulation, electrostatic interactions, hemolysins, hepatotoxicity, humans, microcystins, molecular dynamics, nanopores, poisoning, surface water
Microcystins (MCs) are a class of cyclic heptapeptides with more than 100 variants produced by cyanobacteria present in surface waters. MCs are potent hepatotoxic agents responsible for fatal poisoning in animals and humans. Several techniques are employed in the detection of MCs, however, there is a shortage of methods capable of discriminating variants of MCs. In this work we demonstrate that the α-hemolysin (αHL) nanopore can detect and discriminate the variants (LR, YR and RR) of MCs in aqueous solution. The discrimination process is based on the analysis of the residence times of each variant of MCs within the unitary nanopore, as well as, on the amplitudes of the blockages in the ionic current flowing through it. Simulations of molecular dynamics and calculation of the electrostatic potential revealed that the variants of MCs present different charge distribution and correlated with the three patterns on the amplitudes of the blockages in the ionic current. Additionally, molecular docking analysis indicates different patterns of interaction of the variants of MCs with two specific regions of the nanopore. We conclude that αHL nanopore can discriminate variants of microcystins by a mechanism based mainly on electrostatic interaction. Finally, we propose the use of nanopore-based technology as a promising method for analyzing microcystins in aqueous solutions.