Theoretical Study on Proton-Transfer Reaction of Intracellular Second-messenger 3′,5′-Cyclic Nucleotide

Autor:	Ai-Hua Zhang, Bao-Hua Yang, Zong-He Li
Rok vydání:	2008
Předmět:	chemistry.chemical_classification Reaction mechanism Proton Stereochemistry Chemistry General Chemistry Water-gas shift reaction Catalysis Cyclic nucleotide chemistry.chemical_compound Computational chemistry Elementary reaction Molecule Nucleotide
Zdroj:	Chinese Journal of Chemistry. 26:1363-1366
ISSN:	1614-7065 1001-604X
DOI:	10.1002/cjoc.200890248
Popis:	The gas-phase proton-transfer reaction mechanism of intracellular second-messenger 3′,5′-cyclic nucleotide (cAMPm) has been theoretically investigated at the B3LYP/6-31G∗ ∗ level. One or two H2O molecules have been used to simulate the catalyst. It is found that H shift reaction between conformation Bm and conformation Dm of cAMPm involves a cyclic transition state with one or two water molecules as a shuttle. Furthermore, H shift reaction proceeds easily with the participation of two water molecules. The results provide evidence in theory to study proton-transfer reaction mechanism of related phosphodiesters. Our present calculations have rationalized all the possible reaction channels.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::94bfb30535be78a99439700643ca8fc8 https://doi.org/10.1002/cjoc.200890248 Zobrazit plný text záznamu Plný text