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A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction.
In this paper, we describe the first prospective application of the shape-comparison program ROCS (Rapid Overlay of Chemical Structures) to find new scaffolds for small molecule inhibitors of theExpand
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Functional, Biophysical, and Structural Bases for Antibacterial Activity of Tigecycline
ABSTRACT Tigecycline is a novel glycylcycline antibiotic that possesses broad-spectrum activity against many clinically relevant species of bacterial pathogens. The mechanism of action of tigecyclineExpand
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The Role of Helix 1 Aspartates and Salt Bridges in the Stability and Conversion of Prion Protein*
A key event in the pathogenesis of transmissible spongiform encephalopathies is the conversion of PrP-sen to PrP-res. Morrissey and Shakhnovich (Morrissey, M. P., and Shakhnovich, E. I. (1999) Proc.Expand
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Discovery of novel inhibitors of the ZipA/FtsZ complex by NMR fragment screening coupled with structure-based design.
ZipA is a membrane anchored protein in Escherichia coli that interacts with FtsZ, a homolog of eukaryotic tubulins, forming a septal ring structure that mediates bacterial cell division. Thus, theExpand
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Resonance Raman Spectra of Ferrochelatase Reveal Porphyrin Distortion upon Metal Binding
Ferrochelatase catalyzes Fe2+ insertion into porphyrins, and is inhibited by Hg2+. Resonance Raman spectra of mesoporphyrin IX show that binding to ferrochelatase restricts the conformation of theExpand
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Molecular mechanism of action of pharmacoperone rescue of misrouted GPCR mutants: the GnRH receptor.
The human GnRH receptor (hGnRHR), a G protein-coupled receptor, is a useful model for studying pharmacological chaperones (pharmacoperones), drugs that rescue misfolded and misrouted protein mutantsExpand
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Rethinking drug design in the artificial intelligence era
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. While some protagonists point to vast opportunities potentially offered by such tools, others remain sceptical,Expand
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Structure-based design of carboxybiphenylindole inhibitors of the ZipA-FtsZ interaction.
Structural features of two weak inhibitors of the ZipA-FtsZ protein-protein interaction which were found to bind to overlapping but different areas of the key binding site were combined in one newExpand
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Structure-based identification of the binding site for the hemiasterlin analogue HTI-286 on tubulin.
A binding mode of HTI-286, a synthetic analogue of the peptidic antimitotic agent hemiasterlin, to tubulin is proposed. The binding mode was derived from iterative docking experiments directed atExpand
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Potent, selective, and orally bioavailable matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Modification of alpha-biphenylsulfonamidocarboxylic acids led to potent and selective MMP-13 inhibitors. Compound 16 showed 100% oral bioavailability in rats and demonstrated >50% inhibition ofExpand
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