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Evolutionarily Conserved Paired Immunoglobulin-like Receptor α (PILRα) Domain Mediates Its Interaction with Diverse Sialylated Ligands
TLDR
PILR α is evolved to engage multiple ligands with common molecular determinants to modulate myeloid cell functions in anatomical settings where PILRα ligands are expressed, as well as at least one set of distinctive interactions in the galactoxyl-binding site.
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)
Investigation of residues Lys112, Glu136, His138, Gly247, Tyr248, and Asp249 in the active site of yeast cystathionine beta-synthase.
TLDR
Results indicate that, while the targeted residues are not direct determinants of Hcys binding, G307, Y248, and K112 play essential roles in the maintenance of appropriate active-site conformation.
Stability of carbon‐centered radicals: Effect of functional groups on the energetics of addition of molecular oxygen
TLDR
T theoretical calculations are used 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.
Understanding the toxicity of phenols: using quantitative structure-activity relationship and enthalpy changes to discriminate between possible mechanisms.
TLDR
The study of net enthalpy changes of reactions reveals that once the phenoxyl radical is present, the corresponding quinone is rapidly formed, so that quin one formation may be ultimately responsible for toxicity of EDG-phenols.
Computational modeling of substituent effects on phenol toxicity.
TLDR
The rate constant for production of phenoxyl radical is focused on, giving rate constants as a function of DeltaBDE values for both EDG and EWG sets and it is argued that competing parallel mechanisms of toxicity are likely to be dominant for EWG-substituted phenols.
Interaction force diagrams: new insight into ligand-receptor binding
TLDR
Interaction Force Fingerprint (IFFP) are used to discuss ligand binding in the human estrogen receptors ERα and ERβ, and provide new insight into ligand selectivity between receptor isoforms.
A-CD estrogens. I. Substituent effects, hormone potency, and receptor subtype selectivity in a new family of flexible estrogenic compounds.
TLDR
The synthesis, modeling, binding affinities, hormone potency, and a measure of quinone formation are described for a new family of A-CD estrogens, where the A-C bond is formed by ring coupling.
Rational design, synthesis, and optical properties of film-forming, near-infrared absorbing, and fluorescent chromophores with multidonors and large heterocyclic acceptors.
TLDR
Photoluminescence of the film of 2 a was further probed at variable temperatures and the results strongly suggest that the restriction of bond rotations certainly helps to diminish non-radiative decay and thus enhance the luminescent of these large chromophores.
Synthesis, antibacterial activity, and quantitative structure-activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3(2H)-benzofuranone derivatives.
TLDR
The quantitative structure-activity relationship investigations were applied to find out the correlation between the experimentally evaluated activities with various parameters of the compounds studied and the QSAR models built in this work had reasonable predictive power and could be explained by the observed trends in activities.
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