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 -