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Computer design of bioactive molecules: A method for receptor‐based de novo ligand design
The design of molecules to bind specifically to protein receptors has long been a goal of computer‐assisted molecular design. Given detailed structural knowledge of the target receptor, it should beExpand
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Potent and selective isophthalamide S2 hydroxyethylamine inhibitors of BACE1.
The design and synthesis of a novel series of potent BACE1 hydroxyethylamine inhibitors. These inhibitors feature hydrogen bonding substituents at the C-5 position of the isophthalamide ring withExpand
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Vitamin D status of psychiatric inpatients at a community teaching hospital in the Midwest
Abstract Background: Vitamin D deficiency is a re-emerging epidemic in North America. It is increasingly linked to the pathology of cognition and mental illness and is also common in psychiatricExpand
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Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human β-Secretase†
The design and synthesis of a novel series of potent and cell permeable peptidomimetic inhibitors of the human β-secretase (BACE) are described. These inhibitors feature a hydroxyethyl secondaryExpand
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Design and Synthesis of Hydroxyethylene-Based Peptidomimetic Inhibitors of Human β-Secretase
The hydroxyethylene (HE) transition state isostere was developed as a scaffold to provide potent, small molecule inhibitors of human β-secretase (BACE). The previous work on the statine series provedExpand
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Cation binding to the integrin CD11b I domain and activation model assessment.
BACKGROUND The integrin family of cell-surface receptors mediate cell adhesion through interactions with the extracellular matrix or other cell-surface receptors. The alpha chain of some integrinExpand
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Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of thisExpand
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Identification, synthesis and SAR of amino substituted pyrido[3,2b]pyrazinones as potent and selective PDE5 inhibitors.
  • D. Owen, J. Walker, +26 authors Y. Yu
  • Chemistry, Medicine
  • Bioorganic & medicinal chemistry letters
  • 1 August 2009
A new class of potent and selective PDE5 inhibitors is disclosed. Guided by X-ray crystallographic data, optimization of an HTS lead led to the discovery of a series of 2-aryl, (N8)-alkylExpand
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Reversible covalent binding of peptide nitriles to papain.
The dissociation constants for reversible covalent binding of twelve peptide nitrile inhibitors to the active site of papain have been measured by means of fluorescence titration. The bindingExpand
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