BRPF1 plays a scaffolding role in transcription. We report on fragment screening by high-throughput docking to the BRPF1 bromodomain which resulted in six chemotypes with very favorable ligand efficiency (0.45-0.50 kcal/mol per non-hydrogen atom). Twenty crystal structures of BRPF1/ligand complexes show structural conservation in the acetyllysine binding site, common binding motifs, and unusual...

A highly efficient copper-catalyzed system using commercially available racemic 1,1′-binaphthyl-2,2′-diol (rac-BINOL) as the ligand was eveloped for amination of aryl halides and heteroaryl halides with alkyl amines and N H heterocycles. Good to high yields were obtained for aryl romides and heteroaryl chlorides. The commercially available rac-BINOL ligand with excellent stability and high effi...

The introduction of steric bulk to the bidentate ligand in [Ru(tpy)(bpy)(py)](2+) (1; tpy = 2,2':2',6″-terpyridine; bpy = 2,2'-bipyridine; py = pyridine) to provide [Ru(tpy)(Me2bpy)(py)](2+) (2; Me2bpy = 6,6'-dimethyl-2,2'-bipyridine) and [Ru(tpy)(biq)(py)](2+) (3; biq = 2,2'-biquinoline) facilitates photoinduced dissociation of pyridine with visible light. Upon irradiation of 2 and 3 in CH3CN ...

The aim of this research was to develop a targeted antigen-adjuvant assembled delivery system that will enable dendritic cells (DCs) to efficiently mature to recognize antigens released from tumor cells. It is important to target the DCs with greater efficiency to prime T cell immune responses. In brief, model antigen, ovalbumin (OV), and monophosphoryl lipid A adjuvant were encapsulated within...

Near-infrared photoimmunotherapy (NIR-PIT) is a novel phototherapy for the treatment of cancer that uses NIR light and conjugates antibody-IR700, silicon phthalocyanine photosensitizer. A key feature NIR-PIT light-induced axial ligand cleavage IR700, which finally causes cytotoxicity. Here, we focused on protonation IR700 anion radical during photochemical process. The Gibbs energy in reaction ...

The recent progress in crystallography of G-protein coupled receptors opens an unprecedented venue for structure-based GPCR drug discovery. To test efficiency of the structure-based approach, we performed molecular docking and virtual ligand screening (VLS) of more than 4 million commercially available "drug-like" and ''lead-like'' compounds against the A(2A)AR 2.6 A resolution crystal structur...

The pharmaceutical industry is currently facing a high clinical attrition rate. In order to prevent the late-stage clinical failure, many investigations on compound quality and druglikeness of compounds have been carried out. It has been widely accepted that molecular size and lipophilicity plays an important role in compound quality. Many attempts have been done to find out other factors which...

The mercury (II) complex, Hg (Meca2en)I2 (1), containing bidentate Schiff base ligand  Meca2en = N,N′-bis[(E)-2-benzylidenepropylidene]ethane-1,2-diamine, has been synthesized and characterized by elemental analyses (CHN) and 1H-NMR spectroscopy. The crystal structure of 1 was determined using single-crystal X-ray diffraction. Structural investigation shows that 1 crystallizes in a monoclinic s...

The coverage density of poly(ethylene glycol) (PEG) is a key parameter in determining the efficiency of PEGylation, a process pivotal to in vivo delivery and targeting of nanomaterials. Here we report four complementary methods for quantifying the coverage density of PEG chains on various types of Au nanostructures by using a model system based on HS-PEG-NH(2) with different molecular weights. ...

A new carboxylic acid extractant, named 2-(dibutylcarbamoyl)benzoic acid, is prepared and its potential for selective solvent extraction and recovery of lead ions from industrial samples was investigated. The slope analysis indicated that the lead ions are extracted by formation of 1:2 metal to ligand complexes. The effect of the parameters influencing the extraction efficiency including kind o...