Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase

Emmanuelle Bignon; Salvatore Rizza; Giuseppe Filomeni; Elena Papaleo

doi:10.1016/j.csbj.2019.03.011

Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase

Emmanuelle Bignon, Salvatore Rizza, Giuseppe Filomeni, Elena Papaleo

Disease Systems Biology Program

5 Citations (Scopus)

20 Downloads (Pure)

Abstract

Nitric oxide (NO) is an essential signaling molecule in the regulation of multiple cellular processes. It is endogenously synthesized by NO synthase (NOS) as the product of L-arginine oxidation to L-citrulline, requiring NADPH, molecular oxygen, and a pterin cofactor. Two NOS isoforms are constitutively present in cells, nNOS and eNOS, and a third is inducible (iNOS). Despite their biological relevance, the details of their complex structural features and reactivity mechanisms are still unclear. In this review, we summarized the contribution of computational biochemistry to research on NOS molecular mechanisms. We described in detail its use in studying aspects of structure, dynamics and reactivity. We also focus on the numerous outstanding questions in the field that could benefit from more extensive computational investigations.

Original language	English
Journal	Computational and Structural Biotechnology Journal
Volume	17
Pages (from-to)	415-429
Number of pages	15
ISSN	2001-0370
DOIs	https://doi.org/10.1016/j.csbj.2019.03.011
Publication status	Published - 2019

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title = "Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase",

abstract = "Nitric oxide (NO) is an essential signaling molecule in the regulation of multiple cellular processes. It is endogenously synthesized by NO synthase (NOS) as the product of L-arginine oxidation to L-citrulline, requiring NADPH, molecular oxygen, and a pterin cofactor. Two NOS isoforms are constitutively present in cells, nNOS and eNOS, and a third is inducible (iNOS). Despite their biological relevance, the details of their complex structural features and reactivity mechanisms are still unclear. In this review, we summarized the contribution of computational biochemistry to research on NOS molecular mechanisms. We described in detail its use in studying aspects of structure, dynamics and reactivity. We also focus on the numerous outstanding questions in the field that could benefit from more extensive computational investigations.",

author = "Emmanuelle Bignon and Salvatore Rizza and Giuseppe Filomeni and Elena Papaleo",

year = "2019",

doi = "10.1016/j.csbj.2019.03.011",

language = "English",

volume = "17",

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journal = "Computational and Structural Biotechnology Journal",

issn = "2001-0370",

publisher = "Research Network of Computational and Structural Biotechnology (RNCSB)",

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TY - JOUR

T1 - Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase

AU - Bignon, Emmanuelle

AU - Rizza, Salvatore

AU - Filomeni, Giuseppe

AU - Papaleo, Elena

PY - 2019

Y1 - 2019

N2 - Nitric oxide (NO) is an essential signaling molecule in the regulation of multiple cellular processes. It is endogenously synthesized by NO synthase (NOS) as the product of L-arginine oxidation to L-citrulline, requiring NADPH, molecular oxygen, and a pterin cofactor. Two NOS isoforms are constitutively present in cells, nNOS and eNOS, and a third is inducible (iNOS). Despite their biological relevance, the details of their complex structural features and reactivity mechanisms are still unclear. In this review, we summarized the contribution of computational biochemistry to research on NOS molecular mechanisms. We described in detail its use in studying aspects of structure, dynamics and reactivity. We also focus on the numerous outstanding questions in the field that could benefit from more extensive computational investigations.

AB - Nitric oxide (NO) is an essential signaling molecule in the regulation of multiple cellular processes. It is endogenously synthesized by NO synthase (NOS) as the product of L-arginine oxidation to L-citrulline, requiring NADPH, molecular oxygen, and a pterin cofactor. Two NOS isoforms are constitutively present in cells, nNOS and eNOS, and a third is inducible (iNOS). Despite their biological relevance, the details of their complex structural features and reactivity mechanisms are still unclear. In this review, we summarized the contribution of computational biochemistry to research on NOS molecular mechanisms. We described in detail its use in studying aspects of structure, dynamics and reactivity. We also focus on the numerous outstanding questions in the field that could benefit from more extensive computational investigations.

U2 - 10.1016/j.csbj.2019.03.011

DO - 10.1016/j.csbj.2019.03.011

M3 - Review

C2 - 30996821

SN - 2001-0370

VL - 17

SP - 415

EP - 429

JO - Computational and Structural Biotechnology Journal

JF - Computational and Structural Biotechnology Journal

ER -

Use of Computational Biochemistry for Elucidating Molecular Mechanisms of Nitric Oxide Synthase

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