Abstract Herein we computationally explore the modulation of release kinetics an encapsulated guest molecule from cucurbit[7]uril ( CB7 ) cavity by ligands binding to host portal. We uncovered a correlation between ligand-binding affinity with and residence time, allowing us rapidly predict through straightforward energy minimization calculations. These high-throughput predictions in turn enabl...

G-quadruplex (G4) is the most well-known noncanonical conformation of DNA involved in diverse pharmacological and biological contexts. G4 ligands have been actively developed as molecular probes tumor therapeutic reagent candidates. They also used to detect presence G4s identify their roles. Currently are commonly aromatic, planar, electron deficient for effective interaction with G4s. Recogniz...

The molecular determinants that govern selective ligand binding to the rat D(4) dopamine receptor were investigated by substituting D(2) dopamine receptor sequences into a D(4) dopamine receptor background. The resulting mutant D(4) dopamine receptors were then screened with a panel of 10 selective and nonselective ligands, which included two allosteric modulators as sensitive measures of prote...

The epidermal growth factor receptor (EGFR) is a member of the receptor tyrosine kinase family that plays a role in multiple cellular processes. Activation of EGFR requires binding of a ligand on the extracellular domain to promote conformational changes leading to dimerization and transphosphorylation of intracellular kinase domains. Seven ligands are known to bind EGFR with affinities ranging...

EGF-like growth factors activate their ErbB receptors by promoting receptor-mediated homodimerization or, alternatively, by the formation of heterodimers with the orphan ErbB-2 through an as yet unknown mechanism. To investigate the selectivity in dimer formation by ligands, we have applied the phage display approach to obtain ligands with modified C-terminal residues that discriminate between ...

Cell adhesion on a supported lipid bilayer (SLB) functionalized with ligand proteins is widely-used cell-mimetic model for the study of trans receptor-ligand interaction that mediates adhesion, and has been shown to play an important role in unravelling molecular players cell adhesion. Experimental studies such cell-SLB systems often assume there no cis interactions between ligands. An question...

125I-Labeled N-bromoacetyl derivatives of L-thyroxine and L-triiodothyronine were used as alkylating affinity labels to identify rat liver and kidney microsomal membrane proteins which specifically bind thyroid hormones. Affinity label incorporation was analyzed by ethanol precipitation and individual affinity labeled proteins were identified by autoradiography after separation by sodium dodecy...

The inhibition of glucokinase by rat and Xenopus GKRPs (glucokinase regulatory protein) is well documented. We report a comparison of the effects of human and rat GKRPs on glucokinase activity. Human GKRP is a more potent inhibitor of glucokinase than rat GKRP in the absence of fructose 6-phosphate or sorbitol 6-phosphate, and has a higher affinity for these ligands. However, human and rat GKRP...

Recent data using MHC/peptide tetramers and dimers suggests that the T cell coreceptors, CD4 and CD8, although important for T cell activation, do not play a direct role in facilitating T cell receptor (TCR) binding to multivalent MHC/peptide ligands. Instead, a current model proposes that coreceptors are recruited only after a stable TCR-MHC/peptide complex has already formed and signaled. In ...

We describe the identification of small-molecule G-quadruplex ligands using a direct ELISA screen of a one-bead-one-compound library of unnatural polyamides displayed on a branched linker with a biotin tag. This general purpose parallel screen for small molecule-oligonucleotide interactions was validated by surface plasmon resonance and ELISA of resynthesized compounds. Linear polyamides displa...