Synthesis,Crystal Structure,Ab Initio Studies and Fingerprint Plots of 2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate

Abstract  

2-Chloro-1,3-dioxo-2,3-dihydro-1H-inden-2-yl acetate, C₁₁H₇ClO₄ (Fig. 1), has been synthesized and the structure has been solved by IR and X-ray diffraction studies. The crystals are triclinic, space group P [`1] \bar{1} , with a = 7.62060(10) ?, b = 11.5944(2) ?, c = 13.0753(3) ?, α = 97.2820(10)°, β = 101.5740(10)°, γ = 101.7930(10)°, Mr = 238.62, V = 1090.82(3) ?³, Z = 4 and R = 0.0557. In the title compound there are two molecules in the asymmetric unit. The molecules are linked via weak C–H···O hydrogen bonds forming R₄⁴(28) rings. The intermolecular interactions were analysed by means of the fingerprint plots derived from the Hirshfeld surfaces. The fingerprint plots evidenced subtle differences in the intermolecular contacts for the two independent molecules.      

Testing diffusion processes for non-stationarity

Financial data are often assumed to be generated by diffusions. Using recent results of Fan et al. (J Am Stat Assoc, 102:618–631, 2007; J Financ Econometer, 5:321–357, 2007) and a multiple comparisons procedure created by Benjamini and Hochberg (J R Stat Soc Ser B, 59:289–300, 1995), we develop a test for non-stationarity of a one-dimensional diffusion based on the time inhomogeneity of the diffusion function. The procedure uses a single sample path of the diffusion and involves two estimators, one temporal and one spatial. We first apply the test to simulated data generated from a variety of one-dimensional diffusions. We then apply our test to interest rate data and real exchange rate data. The application to real exchange rate data is of particular interest, since a consequence of the law of one price (or the theory of purchasing power parity) is that real exchange rates should be stationary. With the exception of the GBP/USD real exchange rate, we find evidence that interest rates and real exchange rates are generally non-stationary. The software used to implement the estimation and testing procedure is available on demand and we describe its use in the paper.     

Oscillations in three-reaction quadratic mass-action systems

It is known that rank-two bimolecular mass-action systems do not admit limit cycles. With a view to understanding which small mass-action systems admit oscillation, in this paper we study rank-two networks with bimolecular source complexes but allow target complexes with higher molecularities. As our goal is to find oscillatory networks of minimal size, we focus on networks with three reactions, the minimum number that is required for oscillation. However, some of our intermediate results are valid in greater generality. One key finding is that an isolated periodic orbit cannot occur in a three-reaction, trimolecular, mass-action system with bimolecular sources. In fact, we characterize all networks in this class that admit a periodic orbit; in every case, all nearby orbits are periodic too. Apart from the well-known Lotka and Ivanova reactions, we identify another network in this class that admits a center. This new network exhibits a vertical Andronov–Hopf bifurcation. Furthermore, we characterize all two-species, three-reaction, bimolecular-sourced networks that admit an Andronov–Hopf bifurcation with mass-action kinetics. These include two families of networks that admit a supercritical Andronov–Hopf bifurcation and hence a stable limit cycle. These networks necessarily have a target complex with a molecularity of at least four, and it turns out that there are exactly four such networks that are tetramolecular.     

Phytochemical analysis, cytotoxic activity and constituents-activity relationships of the leaves of Cinnamomum iners (Reinw. ex Blume-Lauraceae)

The leaves of Cinnamomum iners (Reinw. ex Blume-Lauraceae) have been refluxed successively with chloroform and alcohol to get chloroform extract and alcoholic extract. Both the extracts have been assayed for cytotoxicity against human colorectal tumour cells. The chloroform extract exhibited significant cytotoxicity with IC(50) 31?μg mL(-1) (p??200?μg mL(-1). The chloroform extract has been further proceeded for chemical analysis by GC-TOFMS and 178 components were identified including acids, amines, amides, aldehydes, alcohols, esters, benzene derivatives, bicyclic compounds, terpenes, hydrocarbons, naphthalene derivatives, furan derivatives, azulenes, etc. Nine components representing 51.73% of the total chloroform extract were detected as major components. Caryophyllene (14.41%) and Eicosanoic acid ethyl ester (12.17%) are the most prominent components of the chloroform extract. β-Caryophyllene (14.41%) as most abundant compound supports potent cytotoxicity as shown by chloroform extract.     

Structural prediction of a novel chitinase from the psychrophilic Glaciozyma antarctica PI12 and an analysis of its structural properties and function

The structure of psychrophilic chitinase (CHI II) from Glaciozyma antarctica PI12 has yet to be studied in detail. Due to its low sequence identity (<30?%), the structural prediction of CHI II is a challenge. A 3D model of CHI II was built by first using a threading approach to search for a suitable template and to generate an optimum target-template alignment, followed by model building using MODELLER9v7. Analysis of the catalytic insertion domain structure in CHI II revealed an increase in the number of aromatic residues and longer loops compared to mesophilic and thermophilic chitinases. A molecular dynamics simulation was used to examine the stability of the CHI II structure at 273, 288 and 300?K. Structural analysis of the substrate-binding cleft revealed a few exposed aromatic residues. Substitutions of certain amino acids in the surface and loop regions of CHI II conferred an increased flexibility to the enzyme, allowing for an adaptation to cold temperatures. A substrate binding comparison of CHI II with the mesophilic chitinase from Coccidioides immitis, 1D2K, suggested that the psychrophilic adaptation and catalytic activity at low temperatures were achieved through a reduction in the number of salt bridges, fewer hydrogen bonds and an increase in the exposure of the hydrophobic side chains to the solvent.     

A Simple,Convenient, and Efficient Synthetic Route for The Preparation of (Z)‐3,5‐Dichloro‐N‐(3‐(4‐substitutedphenyl)‐4‐phenylthiazole‐2(3H)‐ylide)benzamide Heterocyclic Compounds from Aroyl Thiourea Derivatives via S‐cyclization Mechanism

A series of variously substituted 1,3‐thiazole heterocyclic compounds ( 3a – 3d ) were prepared by base‐catalyzed S‐cyclization of corresponding 2,4‐dichloro‐N‐{[(4‐substitutedphenyl)amino]carbonothioyl}benzamide ( 2a – 2d ) with acetophenone in the presence of bromine. The structure of all compounds was established by IR, ¹H‐NMR, ¹³C‐NMR, elemental analysis, and X‐ray crystallographic analysis.     

Three New Acrylic Acid Derivatives from Achillea mellifolium as Potential Inhibitors of Urease from Jack Bean and α-Glucosidase from Saccharomyces cerevisiae

(1) Background: Achillea mellifolium belongs to a highly reputed family of medicinal plants, with plant extract being used as medicine in indigenous system. However, limited data is available regarding the exploitation of the medicinal potential of isolated pure compounds from this family; (2) Methods: A whole plant extract was partitioned into fractions and on the basis of biological activity, an ethyl acetate fraction was selected for isolation of pure compounds. Isolated compounds were characterized using different spectroscopic techniques. The compounds isolated from this study were tested for their medicinal potential using in-vitro enzyme assay, coupled with in-silico studies; (3) Results: Three new acrylic acid derivatives (1–3) have been isolated from the ethyl acetate fraction of Achillea mellifolium. The characterization of these compounds (1–3) was carried out using UV/Vis, FT-IR, 1D and 2D-NMR spectroscopy (¹H-NMR, ¹³C-NMR, HMBC, NOESY) and mass spectrometry. These acrylic acid derivatives were further evaluated for their enzyme inhibition potential against urease from jack bean and α glucosidase from Saccharomyces cerevisiae, using both in-silico and in-vitro approaches. In-vitro studies showed that compound 3 has the highest inhibition against urease enzyme (IC₅₀ =10.46 ± 0.03 μΜ), followed by compound 1 and compound 2 with percent inhibition and IC₅₀ value of 16.87 ± 0.02 c and 13.71 ± 0.07 μΜ, respectively, compared to the standard (thiourea-IC₅₀ = 21.5 ± 0.01 μΜ). The investigated IC₅₀ value of compound 3 against the urease enzyme is two times lower compared to thiourea, suggesting that this compound is twice as active compared to the standard drug. On the other hand, all three compounds (1–3) revealed mild inhibition potential against α-glucosidase. In-silico molecular docking studies, in combination with MD simulations and free energy, calculations were also performed to rationalize their time evolved mode of interaction inside the active pocket. Binding energies were computed using a MMPBSA approach, and the role of individual residues to overall binding of the inhibitors inside the active pockets were also computed; (4) Conclusions: Together, these studies confirm the inhibitory potential of isolated acrylic acid derivatives against both urease and α-glucosidase enzymes; however, their inhibition potential is better for urease enzyme even when compared to the standard.     

Physical vapor deposition of SnS:PbS-dithiocarbamate chalcogenide semiconductor thin films: elucidation of optoelectronic and electrochemical features

Abstract

This work reports the first investigation on the physical vapor deposition of thin films of tin sulfide doped lead sulfide (SnS:PbS). In-situ synthesis route using diethyldithiocarbamate (DTC) ligand was adopted for SnS-DTC, PbS-DTC and SnS:PbS-DTC complex formation. PbS-DTC and SnS:PbS-DTC expressed an average crystallite size of 30.98 and 29.74?nm, respectively shown by X-ray diffraction (XRD) analysis. A face centered cubic geometry was revealed from XRD. Ultraviolet visible spectrophotometry expressed a direct and indirect band gap of 3.4 and 3.2?eV, respectively for SnS:PbS-DTC. A smooth morphology with presence of larger agglomerated particles was disclosed by scanning electron microscopy for SnS:PbS-DTC thin films with 615?nm thickness. SnS:PbS-DTC thin films expressed remarkable electrochemical behavior explored via cyclic voltammetry, linear sweep voltammetry and chronoamperometry showing an improvement in the photo-current response upon potential bias increment. The results of the current research indicated the potential of SnS:PbS-DTC thin films for utilization in different types of photovoltaic devices.     

Simulation of thermal radiation in a micropolar fluid flow through a porous medium between channel walls

Journal of Thermal Analysis and Calorimetry - Among numerous methods which have been employed to reinforce the thermal efficiency in many systems, one is the thermal radiation which is a mode of...     

Cattaneo–Christov heat flux model for stagnation point flow of micropolar nanofluid toward a nonlinear stretching surface with slip effects

Journal of Thermal Analysis and Calorimetry - Cattaneo–Christov with variable thermal relaxation time and entropy generation is the main concern of this study. The micropolar fluid with...