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Evolutionarily Conserved Paired Immunoglobulin-like Receptor α (PILRα) Domain Mediates Its Interaction with Diverse Sialylated Ligands
Background: PILRα is an inhibitory receptor predominantly expressed in myeloid cells. Results: NPDC1 and COLEC12 are novel PILRα ligands. PILRα arginine residues 133 (mouse) and 126 (human) areExpand
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Design, synthesis, and biological evaluation of substituted 2-alkylthio-1,5-diarylimidazoles as selective COX-2 inhibitors.
A new type of 1-aryl-5-(4-methylsulfonylphenyl)imidazoles, possessing C-2 alkylthio (SMe or SEt) substituents, were designed and synthesized for evaluation as selective cyclooxygenase-2 (COX-2)Expand
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Interaction force diagrams: new insight into ligand-receptor binding
TLDR
A method is described to calculate and visualize the interaction forces of ligand-receptor complexes. Expand
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Investigation of residues Lys112, Glu136, His138, Gly247, Tyr248, and Asp249 in the active site of yeast cystathionine beta-synthase.
Cystathionine beta-synthase (CBS), the first enzyme of the reverse transsulfuration pathway, catalyzes the pyridoxal 5'-phosphate-dependent condensation of <span class="smallcap">l</span>-serine andExpand
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Synthesis, antibacterial activity, and quantitative structure-activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3(2H)-benzofuranone derivatives.
A new series of (Z)-2-(1-methyl-5-nitroimidazole-2-ylmethylene)-3(2H)-benzofuranones (11a-p) and (Z)-2-(1-methyl-4-nitroimidazole-5-ylmethylene)-3(2H)-benzofuranones (12a-m) were synthesized andExpand
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Understanding the toxicity of phenols: using quantitative structure-activity relationship and enthalpy changes to discriminate between possible mechanisms.
Experimental studies of the "extended toxicity" of substituted phenols are mainly of two types: the toxicity due to phenoxyl radical formation and the toxicity caused by metabolites, for example, theExpand
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Stability of carbon‐centered radicals: Effect of functional groups on the energetics of addition of molecular oxygen
TLDR
We use theoretical calculations to explore whether the carbon‐centered radicals R• which are created after breaking the bond can be stabilized enough so that they resist the addition of molecular oxygen, an important factor in designing carbon‐based antioxidants. Expand
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Computational modeling of substituent effects on phenol toxicity.
Standard computational models of cytotoxicity of substituted phenols relate the toxicity to a set of quatitative structure-activity relationship (QSAR) descriptors such as log P, p K a, OH bondExpand
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A-CD estrogens. I. Substituent effects, hormone potency, and receptor subtype selectivity in a new family of flexible estrogenic compounds.
Long-term use of estrogen supplements by women leads to an increased risk of breast and uterine cancers. Possible mechanisms include metabolism of estradiol and compounds related to tumor-initiatingExpand
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Rational design, synthesis, and optical properties of film-forming, near-infrared absorbing, and fluorescent chromophores with multidonors and large heterocyclic acceptors.
A new series of film-forming, low-bandgap chromophores (1 a,b and 2 a,b) were rationally designed with aid of a computational study, and then synthesized and characterized. To realize absorption andExpand
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