BioNMR
NMR aggregator & online community since 2003
BioNMR    
Learn or help to learn NMR - get free NMR books!
 

Go Back   BioNMR > Educational resources > Journal club
Advanced Search



Jobs Groups Conferences Literature Pulse sequences Software forums Programs Sample preps Web resources BioNMR issues


Webservers
NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
Torsion angles from chemical shifts:
Preditor
TALOS
Promega- Proline
Secondary structure from chemical shifts:
CSI (via RCI server)
TALOS
MICS caps, β-turns
d2D
PECAN
Flexibility from chemical shifts:
RCI
Interactions from chemical shifts:
HADDOCK
Chemical shifts re-referencing:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
Quality Control Check
NMR spectrum prediction:
FANDAS
MestReS
V-NMR
Flexibility from structure:
Backbone S2
Methyl S2
B-factor
Molecular dynamics:
Gromacs
Amber
Antechamber
Chemical shifts prediction:
From structure:
Shiftx2
Sparta+
Camshift
CH3shift- Methyl
ArShift- Aromatic
ShiftS
Proshift
PPM
CheShift-2- Cα
From sequence:
Shifty
Camcoil
Poulsen_rc_CS
Disordered proteins:
MAXOCC
Format conversion & validation:
CCPN
From NMR-STAR 3.1
Validate NMR-STAR 3.1
NMR sample preparation:
Protein disorder:
DisMeta
Protein solubility:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


Reply
Thread Tools Search this Thread Rate Thread Display Modes
  #1  
Unread 01-31-2014, 06:44 PM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,135
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 193,617
Downloads: 0
Uploads: 0
Default N- versus O-alkylation: utilizing NMR methods to establish reliable primary structure determinations for drug discovery.

N- versus O-alkylation: utilizing NMR methods to establish reliable primary structure determinations for drug discovery.

Related Articles N- versus O-alkylation: utilizing NMR methods to establish reliable primary structure determinations for drug discovery.

Bioorg Med Chem Lett. 2013 Aug 15;23(16):4663-8

Authors: LaPlante SR, Bilodeau F, Aubry N, Gillard JR, O'Meara J, Coulombe R

Abstract
A classic synthetic issue that remains unresolved is the reaction that involves the control of N- versus O-alkylation of ambident anions. This common chemical transformation is important for medicinal chemists, who require predictable and reliable protocols for the rapid synthesis of inhibitors. The uncertainty of whether the product(s) are N- and/or O-alkylated is common and can be costly if undetermined. Herein, we report an NMR-based strategy that focuses on distinguishing inhibitors and intermediates that are N- or O-alkylated. The NMR strategy involves three independent and complementary methods. However, any combination of two of the methods can be reliable if the third were compromised due to resonance overlap or other issues. The timely nature of these methods (HSQC/HMQC, HMBC. ROESY, and (13)C shift predictions) allows for contemporaneous determination of regioselective alkylation as needed during the optimization of synthetic routes.


PMID: 23809849 [PubMed - indexed for MEDLINE]



More...
Reply With Quote


Did you find this post helpful? Yes | No

Reply
Similar Threads
Thread Thread Starter Forum Replies Last Post
New Protein Evolution Insight Could Improve Drug Design - Drug Discovery & Development
<img alt="" height="1" width="1" /> New Protein Evolution Insight Could Improve Drug Design Drug Discovery & Development The team used a variety of techniques to characterize the two versions of the enzyme, including X-ray crystallography and nuclear magnetic resonance, analyses of DHFR amino-acid sequences and evaluations of the enzyme's functionality in cells and in ... and more &raquo; New Protein Evolution Insight Could Improve Drug Design - Drug Discovery & Development More...
nmrlearner Online News 0 10-01-2013 09:43 AM
[NMR paper] Combined use of optical spectroscopy and computational methods to study the binding and the photoinduced conformational modification of proteins when NMR and x-ray structural determinations are not an option.
Combined use of optical spectroscopy and computational methods to study the binding and the photoinduced conformational modification of proteins when NMR and x-ray structural determinations are not an option. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Combined use of optical spectroscopy and computational methods to study the binding and the photoinduced conformational modification of proteins when NMR and x-ray structural determinations are not an option. Adv Protein Chem...
nmrlearner Journal club 0 09-11-2013 09:15 PM
Researchers Look at Averting Drug Resistance - Drug Discovery & Development
<img alt="" height="1" width="1" /> Researchers Look at Averting Drug Resistance Drug Discovery & Development Kern and her team studied the protein using nuclear magnetic resonance spectroscopy, adding a drug mimetic in order to learn how the structure EmrE was designed and how it functioned as it was transportingâ??moving the drug from the inside of the cell ... Researchers Look at Averting Drug Resistance - Drug Discovery & Development More...
nmrlearner Online News 0 02-02-2012 09:43 PM
Application of NMR and Molecular Docking in Structure-Based Drug Discovery.
Application of NMR and Molecular Docking in Structure-Based Drug Discovery. Application of NMR and Molecular Docking in Structure-Based Drug Discovery. Top Curr Chem. 2011 Sep 14; Authors: Stark JL, Powers R Abstract Drug discovery is a complex and costly endeavor, where few drugs that reach the clinical testing phase make it to market. High-throughput screening (HTS) is the primary method used by the pharmaceutical industry to identify initial lead compounds. Unfortunately, HTS has a high failure rate and is not particularly efficient at...
nmrlearner Journal club 0 09-15-2011 08:31 PM
[NMR paper] NMR spectroscopy and protein structure determination: applications to drug discovery
NMR spectroscopy and protein structure determination: applications to drug discovery and development. Related Articles NMR spectroscopy and protein structure determination: applications to drug discovery and development. Curr Pharm Biotechnol. 2005 Apr;6(2):105-20 Authors: Wishart D Recent technological advances in NMR methods and instrumentation are having a significant impact in structural biology. These innovations are also impacting pharmaceutical biotechnology as it is now possible to use NMR spectroscopy to rapidly characterize a growing...
nmrlearner Journal club 0 11-25-2010 08:21 PM
[NMR paper] NMR-based methods and strategies for drug discovery.
NMR-based methods and strategies for drug discovery. Related Articles NMR-based methods and strategies for drug discovery. Chem Soc Rev. 2003 Nov;32(6):365-72 Authors: Salvatella X, Giralt E Nuclear Magnetic Resonance (NMR) spectroscopy has long been a favourite tool of chemists interested in host-guest systems because it permits access to a wealth of information about the molecular recognition reaction. NMR has evolved dramatically in the last 15 years and, in parallel with the development of NMR methods for the determination of protein...
nmrlearner Journal club 0 11-24-2010 09:16 PM
[NMR paper] NMR screening in drug discovery.
NMR screening in drug discovery. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles NMR screening in drug discovery. Curr Opin Biotechnol. 1999 Feb;10(1):54-8 Authors: Moore JM NMR methods in drug discovery have traditionally been used to obtain structural information for drug targets or target-ligand complexes. Recently, it has been shown that NMR may be used as an alternative approach for identification of ligands that bind to protein drug targets, shifting the emphasis...
nmrlearner Journal club 0 08-21-2010 04:03 PM
NMR Determinations of the Absolute Configuration of ?-Chiral Primary Amines - Organic
NMR Determinations of the Absolute Configuration of ?-Chiral Primary Amines - Organic Letters (ACS Publications) More...
nmrlearner NMR bookmarks 0 08-19-2010 02:34 PM


Thread Tools Search this Thread
Search this Thread:

Advanced Search
Display Modes Rate This Thread
Rate This Thread:

Posting Rules
You may not post new threads
You may not post replies
You may not post attachments
You may not edit your posts

BB code is On
Smilies are On
[IMG] code is On
HTML code is On
Trackbacks are Off
Pingbacks are Off
Refbacks are Off



BioNMR advertisements to pay for website hosting and domain registration. Nobody does it for us.



Powered by vBulletin® Version 3.7.3
Copyright ©2000 - 2024, Jelsoft Enterprises Ltd.
Copyright, BioNMR.com, 2003-2013
Search Engine Friendly URLs by vBSEO 3.6.0

All times are GMT. The time now is 08:59 PM.


Map