Computational study on the effects of variable viscosity of micropolar liquids on heat transfer in a channel

Journal of Thermal Analysis and Calorimetry - A numerical model is developed to study the effects of temperature-dependent viscosity on heat transfer in magnetohydrodynamic flow of micropolar fluid...     

An efficient high-speed counter-current chromatography method for the preparative separation of sesquiterpenoids from the rhizomes of Cyperus rotundus L. combined with evaluation of the anti-inflammation activity in vitro and molecular docking

Cyperus rotundus L. has been extensively used in ancient medication for the treatment of different disorders worldwide, in which sesquiterpenes are the most representative components. In this study, sesquiterpenes were effectively purified by two-dimensional counter-current chromatography in combination with continuous injection and inner-recycling mode with a solvent system of n-hexane/ethyl acetate/methanol/water (1:0.2:1:0.2, v/v/v/v). For one-dimension separation, continuous injection mode was used with three times injection and the inner-recycling mode was adopted for the separation of two mixtures for two-dimensional separation. Finally, four sesquiterpenoids, including scariodione ( 1 ), cyperenoic acid ( 2 ), scariodione ( 3 ), and α-cyperone ( 4 ), were obtained with purities over 98%. Mass spectrometry and nuclear magnetic resonance were applied to identify their structures. The results from the anti-inflammation effect with zebrafish demonstrated that cyperenoic acid exhibited stronger anti-inflammation activity. Molecular docking results suggested that cyperenoic acid possessed lower binding energies –9.4545 kcal/mol with 1CX2 to form formed hydrogen bond interaction with ARG120. In general, all the obtained findings proved that the strong anti-inflammation capacity of cyperenoic acid can have the potential of being adopted for treating diseases resulting from inflammation.     

Separation and purification of quinolyridine alkaloids from seeds of Thermopsis lanceolata R. Br. by conventional and pH-zone-refining counter-current chromatography

In this work, the preparative separation of quinolyridine alkaloids from seeds of T. lanceolata by conventional and pH-zone-refining counter-current chromatography. Traditional counter-current chromatography separation was performed by a flow-rate changing strategy with a solvent system of ethyl acetate-n-butanol-water (1:9:10, v/v) and 200 mg sample loading. Meanwhile, the pH-zone-refining mode was adopted for separating 2.0 g crude alkaloid extracts with the chloroform-methanol-water (4:3:3, v/v) solvent system using the stationary and mobile phases of 40 mM hydrochloric acid and 10 mM triethylamine. Finally, six compounds, including N-formylcytisine (two conformers) ( 1 ), N-acetycytisine (two conformers) ( 2 ), (-)-cytisine ( 3 ), 13-β-hydroxylthermopsine ( 4 ), N-methylcytisine ( 5 ), and thermopsine ( 6 ) were successfully obtained in the two counter-current chromatography modes with the purities over 96.5%. Moreover, we adopted nuclear magnetic resonance and mass spectrometry for structural characterization. Based on the obtained findings, the pH-zone-refining mode was the efficient method to separate quinolyridine alkaloids relative to the traditional mode.     

Investigation of 500 keV Si ion induced surface structuring of Ni and Ti for enhancement of field emission properties

The present paper reports the investigation of surface morphology, elemental composition, phase changes and field emission properties of Si ion irradiated nickel (Ni) and titanium (Ti). The Ni and Ti targets have been irradiated with 500 keV Si ions generated by Pelletron accelerator at various fluences ranging from 6.9 × 10¹³ to 77.1 × 10¹³ ions/cm². Stopping range of ions in matter analysis revealed higher values of electronic stopping and sputtering yield for Ni as compared with Ti. For both irradiated metals, electronic energy loss dominant over the nuclear stopping. The growth of induced surface structures have been analysed by using field emission scanning electron microscopy (FESEM) analysis. In case of Ni, as the ion fluence increases from 6.9 × 10¹³ to 65.8 × 10¹³ ions/cm², the formation of spherical particulates, agglomers and sputtering is observed. Although in the case of Ti, with the increase of Si ion fluence from 11.6 × 10¹³ to 77.1 × 10¹³ ions/cm², the formation of irregular-shaped particulates along with crater and sputtered channels is observed. X-ray diffraction (XRD) analysis shows that no new phase is identified. However, a significant increase in peak intensity is observed with increasing ion fluence. The variation in crystallite size and dislocation line density is also observed as a function of Si ion fluence. Fourier transform infrared spectroscopy analysis shows that no bands are formed after the Si ion irradiation. Field emission properties of ion-structured Ni and Ti are well correlated with the growth of surface structures observed by SEM and dislocation line density evaluated by XRD analysis.     

Convergent synthesis of carbonic anhydrase inhibiting bi-heterocyclic benzamides: Structure–activity relationship and mechanistic explorations through enzyme inhibition,kinetics, and computational studies

By using a convergent methodology, a novel series of N-arylated 4-yl-benzamides containing a bi-heterocyclic thiazole–triazole core was synthesized, and the structures of these hybrid molecules, 9a–k , were corroborated through spectral analyses. The in vitro studies of these multifunctional molecules demonstrated their potent carbonic anhydrase inhibition relative to the standard used. The kinetics mechanism was exposed by Lineweaver–Burk plots, which revealed that 9j inhibited carbonic anhydrase non-competitively by forming an enzyme-inhibitor complex. The inhibition constants K_i calculated from Dixon plots for this compound was 1.2 μM. The computational study was also persuasive with the experimental results, and these molecules disclosed good results of all scoring functions and interactions, which suggested a good binding to carbonic anhydrase. So, it was predicted from the inferred results that these molecules might be considered as promising medicinal scaffolds for various diseases related to the uncontrolled production of this enzyme.     

Diorganotin(IV) Complexes with Monohydrate Disodium Salt of Iminodiacetic Acid: Synthesis,Characterization, Crystal Structure and Biological Activities

Diorganotin(IV) derivatives have been synthesized by the reaction of R₂SnL₂ (R=n‐Bu 1 , Ph 2 ) with monohydrate disodium salt of iminodiacetic acid ( Na₂L ) in 1 : 1 M/L ratio under reflux conditions. The compounds have been characterized by FT‐IR, NMR (¹H and ¹³C) spectoscopy, electron ionization mass spectrometry (EIMS), thermogravimetric analyses (TGA) and single crystal XRD. FTIR data indicates a mono‐dentate binding mode of the carboxylic acid group as well as participation of the amino nitrogen and aqua oxygen in coordination with organotin(IV) moieties. NMR data demonstrates a tetra‐coordinated environment around tin(IV) in solution. Mass spectrometric and thermogravimetric analyses verify the close similarities between the molecular structures of both complexes. The thermal stability of diphenyltin(IV) derivative ( 2 ) was found slightly higher than that of the free ligand ( Na₂L ). Single crystal X‐ray analysis of the complex 1 have shown a hexa‐coordinated geometry around Sn(IV) with trans configuration. There are evidences for the existence of intermolecular hydrogen bonding in the structure of the complexes. The products displayed significant antibacterial and antifungal activities in contrast to the biologically inactive ligand precursor. However, the hemolytic cytoxicity of the complexes was comparatively high than the free ligand.     

Synthesis,characterization and biological activities of organotin(IV) complexes with l-lysine monohydrate

Russian Journal of General Chemistry - The new organotin(IV) complexes have been synthesized by the reaction of l-lysine monohydrate with CS2 and R2SnCl2/R3SnCl. The organotin(IV) complexes and the...     

Effect of 60Co γ-irradiation on structural and optical properties of thin films of Ga10Se80Hg10

Thin films of Ga₁₀Se₈₀Hg₁₀ have been deposited onto a chemically cleaned Al₂O₃ substrates by thermal evaporation technique under vacuum. The investigated thin films are irradiated by ⁶⁰Co γ-rays in the dose range of 50–150 kGy. X-ray diffraction patterns of the investigated thin films confirm the preferred crystallite growth occurs in the tetragonal phase structure. It also shows, the average crystallite size increases after γ-exposure, which indicates the crystallinity of the material increases after γ-irradiation. These results were further supported by surface morphological analysis carried out by scanning electron microscope and atomic force microscope which also shows the crystallinity of the material increases with increasing the γ-irradiation dose. The optical transmission spectra of the thin films at normal incidence were investigated in the spectral range from 190 to 1100 nm. Using the transmission spectra, the optical constants like refractive index (n) and extinction coefficient (k) were calculated based on Swanepoel’s method. The optical band gap (E_g) was also estimated using Tauc’s extrapolation procedure. The optical analysis shows: the value of optical band gap of investigated thin films decreases and the corresponding absorption coefficient increases continuously with increasing dose of γ-irradiation.     

Spectroscopic and morphological study of laser ablated Titanium

The optical characteristics of biological tissues sampled from the anterior abdominal wall of laboratory rats are for the first time experimentally studied in a wide wavelength range (350-2500 nm). The experiments have been performed in vitro using a LAMBDA 950 (PerkinElmer, United States) spectrophotometer. Inverse Monte Carlo simulation is used to restore the spectral dependences for scattering and absorption coefficients, as well as the scattering anisotropy factor for biological tissue based on the recorded spectra of diffuse reflection and total and collimated transmissions.