3,4-dimethylphenyl benzoate

In the title compound, C15H14O2, the terminal rings form a dihedral angle of 52.39(4)°. The mean plane of the central ester group [r.m.s. deviation = 0.0488Å] is twisted away from the benzene and phenyl rings by 60.10(4) and 8.67(9)°, respectively. In the crystal, molecules are linked by weak C - HO hydrogen bonds, forming C(6) chains which run along [100]

Discrimination between two mechanisms of surface-scattering in a single-mode waveguide

Transport properties of a single-mode waveguide with rough boundary are studied by discrimination between two mechanisms of surface scattering, the amplitude and square-gradient ones. Although these mechanisms are generically mixed, we show that for some profiles they can separately operate within non-overlapping intervals of wave numbers of scattering waves. This effect may be important in realistic situations due to inevitable long-range correlations in scattering profiles.Comment: 5 pages, 3 figure

Synthesis, structure and reactivity of Pd and Ir complexes based on new lutidine-derived NHC/phosphine mixed pincer ligands

Coordination studies of new lutidine-derived hybrid NHC/phosphine ligands (CNP) to Pd and Ir have been performed. Treatment of the square-planar [Pd(CNP)Cl](AgCl2) complex 2a with KHMDS produces the selective deprotonation at the CH2P arm of the pincer to yield the pyridine-dearomatised complex 3a. A series of cationic [Ir(CNP)(cod)]+ complexes 4 has been prepared by reaction of the imidazolium salts 1 with Ir(acac)(cod). These derivatives exhibit in the solid state, and in solution, a distorted trigonal bipyramidal structure in which the CNP ligands adopt an unusual C(axial)–N(equatorial)–P(equatorial) coordination mode. Reactions of complexes 4 with CO and H2 yield the carbonyl species 5a(Cl) and 6a(Cl), and the dihydrido derivatives 7, respectively. Furthermore, upon reaction of complex 4b(Br) with base, selective deprotonation at the methylene CH2P arms is observed. The, thus formed, deprotonated Ir complex 8b reacts with H2 in a ligand-assisted process leading to the trihydrido complex 9b, which can also be obtained by reaction of 7b(Cl) with H2 in the presence of KOtBu. Finally, the catalytic activity of Ir–CNP complexes in the hydrogenation of ketones has been briefly assessed.CTQ2013-45011-P, CTQ2016-80814-R and CTQ2014 -51912-RE

Determining the banking solvency risk in times of COVID-19 through Gram-Charlier expansions

This paper proposes risk measures for bank solvency by accurately measuring the solvency risk components. These measures consider the minimum regulatory solvency levels and banks’ risk appetite level and risk profile. For this purpose, we used semi-nonparametric statistics to model stylized facts of the risk distribution, particularly the high-order moments of the Solvency Decline Rate, the Tier Decline Rate, and the Portfolio Growth Rate variables. Additionally, these risk measures can be used to measure the risk of regulatory intervention and to define policies that establish the minimum solvency levels required by banking regulators by estimating the Quantile Risk Metrics. As a case study, we collected data on the solvency indicators of the Colombian banking system, which adapts to the standards established by the Basel Committee. According to the results, the liquidity injection measures implemented in response to the needs generated by the COVID-19 pandemic led to an increase in the levels of the risk portfolio in the Colombian banking system, which exceeded the 99th percentile of the probability distribution of monthly portfolio value changes

The dipeptidyl peptidase IV inhibitors vildagliptin and K-579 inhibit a phospholipase C: a case of promiscuous scaffolds in proteins.

The long term side effects of any newly introduced drug is a subject of intense research, and often raging controversies. One such example is the dipeptidyl peptidase-IV (DPP4) inhibitor used for treating type 2 diabetes, which is inconclusively implicated in increased susceptibility to acute pancreatitis. Previously, based on a computational analysis of the spatial and electrostatic properties of active site residues, we have demonstrated that phosphoinositide-specific phospholipase C (PI-PLC) from Bacillus cereus is a prolyl peptidase using in vivo experiments. In the current work, we first report the inhibition of the native activity of PI-PLC by two DPP4 inhibitors - vildagliptin (LAF-237) and K-579. While vildagliptin inhibited PI-PLC at micromolar concentrations, K-579 was a potent inhibitor even at nanomolar concentrations. Subsequently, we queried a comprehensive, non-redundant set of 5000 human proteins (50% similarity cutoff) with known structures using serine protease (SPASE) motifs derived from trypsin and DPP4. A pancreatic lipase and a gastric lipase are among the proteins that are identified as proteins having promiscuous SPASE scaffolds that could interact with DPP4 inhibitors. The presence of such scaffolds in human lipases is expected since they share the same catalytic mechanism with PI-PLC. However our methodology also detects other proteins, often with a completely different enzymatic mechanism, that have significantly congruent domains with the SPASE motifs. The reported elevated levels of serum lipase, although contested, could be rationalized by inhibition of lipases reported here. In an effort to further our understanding of the spatial and electrostatic basis of DPP4 inhibitors, we have also done a comprehensive analysis of all 76 known DPP4 structures liganded to inhibitors till date. Also, the methodology presented here can be easily adopted for other drugs, and provide the first line of filtering in the identification of pathways that might be inadvertently affected due to promiscuous scaffolds in proteins

Manifestation of the Roughness-Square-Gradient Scattering in Surface-Corrugated Waveguides

We study a new mechanism of wave/electron scattering in multi-mode surface-corrugated waveguides/wires. This mechanism is due to specific square-gradient terms in an effective Hamiltonian describing the surface scattering, that were neglected in all previous studies. With a careful analysis of the role of roughness slopes in a surface profile, we show that these terms strongly contribute to the expression for the inverse attenuation length (mean free path), provided the correlation length of corrugations is relatively small. The analytical results are illustrated by numerical data.Comment: 13 pages, 3 figure