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.

Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species / Paltrinieri, Licia; Di Rocco, Giulia; Battistuzzi, Gianantonio; Borsari, Marco; Sola, Marco; Ranieri, Antonio; Zanetti Polzi, Laura; Daidone, Isabella; Bortolotti, Carlo Augusto. - In: JBIC. - ISSN 0949-8257. - 22:4(2017), pp. 615-623. [10.1007/s00775-017-1455-2]

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

PALTRINIERI, LICIA;DI ROCCO, Giulia;BATTISTUZZI, Gianantonio;BORSARI, Marco;SOLA, Marco;RANIERI, Antonio;BORTOLOTTI, Carlo Augusto
2017

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.
4-apr-2017
22
4
615
623
Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species / Paltrinieri, Licia; Di Rocco, Giulia; Battistuzzi, Gianantonio; Borsari, Marco; Sola, Marco; Ranieri, Antonio; Zanetti Polzi, Laura; Daidone, Isabella; Bortolotti, Carlo Augusto. - In: JBIC. - ISSN 0949-8257. - 22:4(2017), pp. 615-623. [10.1007/s00775-017-1455-2]
Paltrinieri, Licia; Di Rocco, Giulia; Battistuzzi, Gianantonio; Borsari, Marco; Sola, Marco; Ranieri, Antonio; Zanetti Polzi, Laura; Daidone, Isabella; Bortolotti, Carlo Augusto
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1136491
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