Fragment-based drug discovery (FBDD) is a recently validated approach that has confronted the challenge to identify more suitable small molecules as chemical starting points for drug discovery. In this review, the attributes of native state mass spectrometry for screening fragments to support continued FBDD successes is described.
A novel strongly basic polymer-supported catalyst with a guanidine cross-linked structure has been synthesized, whose thermal stability is higher than the commercial resin 201. The thermal stability mechanism of the resin with a cross-linked structure is also demonstrated. The resin catalyzes Knoevenagel condensation reactions with high yields and can be reused for several cycles without losing efficiency.
A nickel hexacyanoferrate and reduced graphene oxide-modified glassy carbon electrode was prepared by electrodeposition. It was found that this modified electrode had favourable and enhanced electrocatalytic ability towards glucose.
A combined theoretical and synthetic study on the classic bis-pyridine iodine cation reveals that the N–I bond can be considered as a dative bond, and hence the cation can be thought of as a coordination complex. This is in contrast to the bonding in the lighter halide derivatives, where the N–X bond is best considered as a standard covalent bond.
In this paper we studied the reaction of hybrid pyridine-pyrazole ligands with Pd(ii) and Pt(ii). These new complexes were completely characterised. Moreover, we studied the extended structure observing that the ether, chlorine, and platinum moieties play a fundamental role in the final disposition of the supramolecular structure. All these results show how the design of an appropriate hybrid ligand can strongly influence structural control of molecular packing.
Three new zinc 8-quinaldinolate (MQ) complexes have been obtained from rearrangement reactions at elevated temperatures including the first homoleptic zinc 8-quinaldinolate complex, [Zn3(MQ)6], and two tetranuclear, heteroleptic MQ/Cl complexes [Zn4Cl4(MQ)4] and [Zn4Cl2(MQ)6].
Qualitative determination of metal complexes by ESI MS spectroscopy was used to study of equilibrium between labile iron(iii) complexes of terdentate ligands. Obtained data on equilibrium constants show reasonably good correlation with equilibrium studied by conventional UV-Vis titrations.
A novel nonmigrating aromatic hyperbranched polyester was synthesised, and it shows excellent plasticisation efficiency of PVC when compared with the benchmark plasticiser.
A water-soluble polymer was incorporated into a monolayer forming composition before application on the water surface. A different monolayer film, a duolayer, is demonstrated with changes in fundamental properties and formation mechanism.
A series of extremely bulky amido and amidinato ligands have been synthesised and used in the preparation of boron(iii) and aluminium(iii) halide complexes. Efforts to reduce these complexes to monomeric group 13 element(i) species are described.
Mass spectrometry-based proteomics has been widely applied to the analysis of biological samples and has greatly advanced our understanding of cellular and physiological processes. These approaches allow accurate protein identification and characterisation, analysis of protein post-translational modifications (PTMs) and provide quantitative information as well as a basis for protein–protein interaction (PPI) investigations.
Outer sphere electron transfer rate constant between surfactant complex, cis-[Co(en)2(4CNP)(DA)](ClO4)3 with Fe(CN)6 4– increases with concentration of complex in its own self-micelles. Being a structure breaker β-cyclodextrin has decreased the rate. In liposome vesicles the rate constant is different at below and above phase transition temperature.
The combined use of hydrogels and nanoparticles in a single entity has gained enormous interests in areas such as catalysis, surface-enhanced Raman scattering, biosensors, biomedical therapy, and drug delivery. In this review, recent literature describing these technologies is summarized and an outlook on the promising future of this emerging field is provided.
The cyclo-phosphanes (t-BuP)n (n = 3, 4) were used in the syntheses of cyclo-phosphanylphosphonium ions by introducing Ph2P+ or chloronium. The dependency of such reactions on the presence of GaCl3 or Me3SiOTf as a chloride abstracting agent is discussed. In addition, a Me3SiOTf-mediated ring expansion reaction of (t-BuP)3 to (t-BuP)4 is unveiled.
Cetrimonium nalidixate salt, when incorporated into a polyurethane coating, leads to complete inhibition of microbiologically influenced corrosion in the presence of several bacteria strains commonly found in marine environments.
An unprecedented domino alkylation-cyclization-air-oxidation of 2-halo-1,3-dicarbonyl compounds with 2-aminophenols promoted by caesium salts under aerobic conditions for the synthesis of novel alkyl 3-substituted-2-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylates was developed.
A general and efficient protocol has been developed to synthesise a series of novel porphyrin dimers with versatile aryl linkers via a simultaneous condensation-cyclisation-oxidation reaction of diverse bis(dipyrromethanes) with dipyrromethane-dicarbinol catalysed by indium(iii) chloride at room temperature in an efficient CH2Cl2 and CH3CN mixed-solvent. The reaction yields increased to 21–26 % based on LCMS and isolated yields were 13–19 % due to the use of the proper mixed-solvent.
Unsymmetrical thiourea ligands coordinate in a bidentate manner through the thiourea sulfur atom and a deprotonated thiourea nitrogen atom to CoIII to produce linkage isomers. These isomers have been characterised using NMR and visible spectroscopies.
Thermotropic side chain liquid crystalline polymers are considered as important materials because of their ability to form films, fibres, and sheets and their tendency to respond to external stimuli. A keen discussion about structure–property relationships, mesophase characteristics, and the thermal properties of a series of synthesised polymers is provided.
A series of novel 2-aryl-5-((1-aryl-1H-1,2,3-triazol-4-yl)methylthio)-1,3,4-oxadiazoles have been synthesised using a multicomponent approach utilising the catalytic activity of CuI. These novel products are further evaluated for antimicrobial activity and show moderate results.
A bioinspired core-bound polymeric micellar system based on hydrogen bonding and photo-crosslinking of thymine has been prepared. The chemical loading and controlled release potential of these micelles were investigated using 6-mercaptopurine and 6-thioguanine. The results demonstrate that the drug release rates are affected by the hydrogen bonding in the core and can be controlled by changing the size and extent of photo-crosslinkage of the core.
As a new 3D unit, two transition-metal complex (TMC) cations [Cu2(2,2′-bim)3]0.52+ and [Cu8(pz)11]0.54+ are introduced to [P2W18O62]6–, leading to assembly of the first Wells-Dawson type framework linked by TMC subunits, with cage-like and pillar bolt-type cations.
Squaric acid (H2SQ) forms a complex with 2-(quinuclidinium)propionate (QNPr). The molecules of H2SQ and zwitterions of QNPr are bridged by two strong non-equivalent O–H?O hydrogen bonds of 2.476(2) and 2.482(1) Å. The complex is investigated by X-ray diffraction, FTIR and NMR techniques, and the results are supported by DFT calculations.
A series of perylene tetra sec-alkyl ester compounds were newly synthesised and exhibited a columnar phase at room temperature. PS8 could perpendicularly orient to the applied electric field. Well organised face-on alignment was achieved on indium tin oxide-covered glass by thermal annealing.
The molecular dynamics of polythiophene were computed with a new algorithm including the quantized nature of vibrations. The algorithm reproduces the quantum energies of vibrational modes (black line and blue dots), lost in standard MD (red line, blue triangles). Nuclear dynamics have a significant effect on donor energetics and the performance of organic solar cells.