cmd.wustl.edu

Marshall Research Lab

A Structure-Based Drug Design. 1Inhibitors of dimerization of ErbB tyrosine kinase transmembrane receptors These receptors are overexpressed in many cancers and are a useful therapeutic target in oncology. 2Steric discrimination between acetylcholine, the substrate, and organophosphates that inhibit acetylcholine esterase and serve as neurotoxins. 3Allosteric activators of the enzyme ACE2 for treatment of cardiovascular disease. B Virtual Screening of Compound Libraries. 1Amide nitroxides and EPR.

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A Structure-Based Drug Design. 1Inhibitors of dimerization of ErbB tyrosine kinase transmembrane receptors These receptors are overexpressed in many cancers and are a useful therapeutic target in oncology. 2Steric discrimination between acetylcholine, the substrate, and organophosphates that inhibit acetylcholine esterase and serve as neurotoxins. 3Allosteric activators of the enzyme ACE2 for treatment of cardiovascular disease. B Virtual Screening of Compound Libraries. 1Amide nitroxides and EPR.

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5 1helical peptidomimetics

6 hairpin scaffolds

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Marshall Research Lab | cmd.wustl.edu Reviews

https://cmd.wustl.edu

A Structure-Based Drug Design. 1Inhibitors of dimerization of ErbB tyrosine kinase transmembrane receptors These receptors are overexpressed in many cancers and are a useful therapeutic target in oncology. 2Steric discrimination between acetylcholine, the substrate, and organophosphates that inhibit acetylcholine esterase and serve as neurotoxins. 3Allosteric activators of the enzyme ACE2 for treatment of cardiovascular disease. B Virtual Screening of Compound Libraries. 1Amide nitroxides and EPR.

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cmd.wustl.edu

1

Protein Engineering

http://cmd.wustl.edu/Protein_Engineering.html

Our interest in protein engineering focuses on enhanced stability of designed protein secondary-structure scaffolds to force the particular sequence chosen to fold into the desired three-dimensional target. Initially, we have been involved in design and experimental validation of semi-rigid secondary structure mimetics. Hairpin scaffolds - Evaluation of a designed β.

2

Biophysics

http://cmd.wustl.edu/Biophysics.html

Modeling molecular requires validation of any significant conclusions by experimental techniques. In particular, both accurate and precise distance measurements have to be made at the subnanometer scale. For this reason, spectroscopic techniques such as NMR and EPR are necessary auxillaries to molecular modeling and molecular dynamics simulations. Proc Natl Acad Sci USA. More recently, DEER EPR spectroscopy was used to estimate the entropy of peptide binding to photoactivated rhodopsin ( Van Eps.pdf.

3

Screening

http://cmd.wustl.edu/Screening.html

Using a crystal structure of apotential therapeutic target, a docking program screens a virtual library of compounds to identify the bound-ligand conformations and estimated affinities prior to purchase and experimental binding assays. In the case illustrated, the crystal structure of the activated EGFR dimer is shown (A) with beta-hairpin dimerization arm bound in the recognition site. In B is shown the two tyrosine residues of the dimerization arm that comprise a significant aspect of recogniti...

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Marshall Research Lab

A Structure-Based Drug Design. 1Inhibitors of dimerization of ErbB tyrosine kinase transmembrane receptors These receptors are overexpressed in many cancers and are a useful therapeutic target in oncology. 2Steric discrimination between acetylcholine, the substrate, and organophosphates that inhibit acetylcholine esterase and serve as neurotoxins. 3Allosteric activators of the enzyme ACE2 for treatment of cardiovascular disease. B Virtual Screening of Compound Libraries. 1Amide nitroxides and EPR.

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