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

Research output: Contribution to journalReviewResearchpeer-review

Emmanuelle Bignon, Salvatore Rizza, Giuseppe Filomeni, Elena Papaleo

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 languageEnglish
JournalComputational and Structural Biotechnology Journal
Volume17
Pages (from-to)415-429
Number of pages15
ISSN2001-0370
DOIs
Publication statusPublished - 2019

ID: 216969230