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Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species

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Abstract

Neuroglobin (Ngb) is a recently identified hexa-coordinated globin, expressed in the nervous system of humans. Its physiological role is still debated: one hypothesis is that Ngb serves as an electron transfer (ET) species, possibly by reducing cytochrome c and preventing it to initiate the apoptotic cascade. Here, we use the perturbed matrix method (PMM), a mixed quantum mechanics/molecular dynamics approach, to investigate the redox thermodynamics of two neuroglobins, namely the human Ngb and GLB-6 from invertebrate Caenorhabditis elegans. In particular, we calculate the reduction potential of the two globins, resulting in an excellent agreement with the experimental values, and we predict the reorganization energies, λ, which have not been determined experimentally yet. The calculated λ values match well those reported for known ET proteins and thereby support a potential involvement in vivo of the two globins in ET processes.

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Acknowledgements

We acknowledge the CINECA award under the ISCRA initiative for the availability of high performance computing resources and support. We thank Andrea Amadei and Massimiliano Aschi for fruitful discussions.

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Authors and Affiliations

  1. Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

    Licia Paltrinieri, Giulia Di Rocco, Marco Sola, Antonio Ranieri & Carlo Augusto Bortolotti

  2. Department of Chemical and Geological Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy

    Gianantonio Battistuzzi & Marco Borsari

  3. Department of Physical and Chemical Sciences, University of L’Aquila, via Vetoio (Coppito 1), 67010, L’Aquila, Italy

    Laura Zanetti-Polzi & Isabella Daidone

  4. Center S3, CNR NANO, Institute of Nanoscience, Via Campi 213/A, 41125, Modena, Italy

    Carlo Augusto Bortolotti

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  1. Licia Paltrinieri
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  2. Giulia Di Rocco
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  3. Gianantonio Battistuzzi
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  9. Carlo Augusto Bortolotti
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Correspondence to Isabella Daidone or Carlo Augusto Bortolotti.

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775_2017_1455_MOESM1_ESM.pdf

Supplementary Material Details on the quantum chemical calculations and on the theoretical methods for the estimation of the reduction potential; First eigenvector components for GLB-6 and Ngb (PDF 1178 kb)

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Paltrinieri, L., Di Rocco, G., Battistuzzi, G. et al. Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species. J Biol Inorg Chem 22, 615–623 (2017). https://doi.org/10.1007/s00775-017-1455-2

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