The following review discusses the successful application of X-ray, NMR, and molecular modeling in the design of potent and selective inhibitors of matrix metalloproteinases (MMPs) and TNFalpha-converting enzyme (TACE) from Wyeth. The importance of protein and ligand mobility as it impacts structure-based design is also discussed. The MMPs are an active target for a variety of diseases, including cancer and arthritis.
Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactions.
Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactions.
Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactions.
BMC Struct Biol. 2011 May 12;11(1):24
Authors: Isvoran A, Badel A, Craescu CT, Miron S, Miteva MA
ABSTRACT: BACKGROUND: Disrupting protein-protein interactions by small organic molecules is nowadays a promising strategy employed to block protein targets involved in different pathologies. However, structural...
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05-17-2011 06:21 PM
NMR and protein structure in drug design: application to cyclotides and conotoxins.
NMR and protein structure in drug design: application to cyclotides and conotoxins.
NMR and protein structure in drug design: application to cyclotides and conotoxins.
Eur Biophys J. 2011 Feb 3;
Authors: Daly NL, Rosengren KJ, Troeira Henriques S, Craik DJ
Nuclear magnetic resonance spectroscopy (NMR) is a powerful technique for determining the structures, dynamics and interactions of molecules, and the derived information can be useful in drug design applications. This article gives a brief overview of the role of NMR in drug design and...
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02-04-2011 11:34 AM
[NMR paper] DNA-XPA interactions: a (31)P NMR and molecular modeling study of dCCAATAACC associat
DNA-XPA interactions: a (31)P NMR and molecular modeling study of dCCAATAACC association with the minimal DNA-binding domain (M98-F219) of the nucleotide excision repair protein XPA.
Related Articles DNA-XPA interactions: a (31)P NMR and molecular modeling study of dCCAATAACC association with the minimal DNA-binding domain (M98-F219) of the nucleotide excision repair protein XPA.
Nucleic Acids Res. 2001 Jun 15;29(12):2635-43
Authors: Buchko GW, Tung CS, McAteer K, Isern NG, Spicer LD, Kennedy MA
Recent NMR-based, chemical shift mapping...
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11-19-2010 08:32 PM
[NMR paper] NMR and molecular modeling studies on two glycopeptides from the carbohydrate-protein
NMR and molecular modeling studies on two glycopeptides from the carbohydrate-protein linkage region of connective tissue proteoglycans.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--highwire.stanford.edu-icons-externalservices-pubmed-custom-oxfordjournals_final_free.gif Related Articles NMR and molecular modeling studies on two glycopeptides from the carbohydrate-protein linkage region of connective tissue proteoglycans.
Glycobiology. 1999 Jul;9(7):669-77
Authors: Agrawal PK, Jacquinet JC, Krishna NR
Complete 1H and 13C NMR...
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08-21-2010 04:03 PM
Molecular Design Made to Measure - AZoNano.com
Molecular Design Made to Measure - AZoNano.com
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Molecular Design Made to Measure
AZoNano.com
NMR spectroscopy, a specialty of the "NMR Core Facility" at the University of Constance, provides an alternative and complementation to other methods. ...
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08-16-2010 03:50 AM
Molecular Modeling
Molecular ModelingWHAT If
Calculation
AutoStructure: Automated Determination of Protein Structures from NMR Data
GenCons
Hyper
Queen
Analysis
Database of Macromolecular Movements with Associated Tools for Geometric Analysis
PDBStat
Dynamics
The application of x-ray, NMR, and molecular modeling in the design of MMP inhibitors
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