CORE
🇺🇦
make metadata, not war
Services
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Computational Exploration of Reactivity of 6-Methyluracil/Imidazole-2-Carbaldehyde Oxime Conjugate
Authors
Ayupov R.
Lushchekina S.
+3 more
Masson P.
Petrov K.
Semenov V.
Publication date
1 January 2017
Publisher
Abstract
© 2016, Springer Science+Business Media New York.Molecular docking and ab intio quantum mechanical calculations were used to assess the nucleophilic reactivity of conjugates of 6-methyluracil and imidazole-2-carbaldehyde oxime. Minimum energy profiles for oxime group rotation and proton transfer were calculated for isolated conjugate. Results indicated that proton transfer and activation are possible. Results suggests that the compound can be active itself, reacting with esters in a way, similar to enzymatic histidine-containing catalytic triad. Thus, this compound is of potential interest for direct scavenging organophosphorus inhibitors of cholinesterases and/or as co-reagent in cholinesterase-based pseudocatalytic bioscavengers
Similar works
Full text
Open in the Core reader
Download PDF
Available Versions
Kazan Federal University Digital Repository
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:dspace.kpfu.ru:net/146092
Last time updated on 07/05/2019