Identification of selective Lyn inhibitors from the chemical databases through integrated molecular modelling approaches.

In the current study, the Asinex and ChEBI databases were virtually screened for the identification of potential Lyn protein inhibitors. Therefore, a multi-steps molecular docking study was carried out using the VSW utility tool embedded in Maestro user interface of the Schrödinger suite. On initial screening, molecules having a higher XP-docking score and binding free energy compared to Staurosporin were considered for further assessment. Based on in silico pharmacokinetic analysis and a common-feature pharmacophore mapping model developed from the Staurosporin, four molecules were proposed as promising Lyn inhibitors. The binding interactions of all proposed Lyn inhibitors revealed strong ligand efficiency in terms of energy score obtained in molecular modelling analyses. Furthermore, the dynamic behaviour of each molecule in association with the Lyn protein-bound state was assessed through an all-atoms molecular dynamics (MD) simulation study. MD simulation analyses were confirmed with notable intermolecular interactions and consistent stability for the Lyn protein-ligand complexes throughout the simulation. High negative binding free energy of identified four compounds calculated through MM-PBSA approach demonstrated a strong binding affinity towards the Lyn protein. Hence, the proposed compounds might be taken forward as potential next-generation Lyn kinase inhibitors for managing numerous Lyn associated diseases or health complications after experimental validation.

Adsorptive performance of MOF nanocomposite for methylene blue and malachite green dyes: Kinetics, isotherm and mechanism.

In the present study, Fe3O4@AMCA-MIL-53(Al) nanocomposite was utilized for the adsorptive removal of highly toxic MB and MG dyes from aqueous environment. The batch adsorption tests were performed at different contact time, pH, Fe3O4@AMCA-MIL-53(Al) dose, initial concentration of dyes and temperature. The maximum adsorption capacity of MB and MG dyes onto of Fe3O4@AMCA-MIL-53(Al) using Langmuir equation was 1.02 and 0.90 m mol/g, respectively. The isotherm and kinetic studies revealed that adsorption data were well fitted to Langmuir isotherm and pseudo-first-order kinetics models. Various thermodynamic parameters were also calculated and interpreted. The positive and negative values of ΔH° and ΔG° indicated that the adsorption was endothermic and spontaneous, respectively. The adsorptive binding of MB and MG on Fe3O4@AMCA-MIL53(Al) nanocomposite was directed by carboxylate and amide groups through electrostatic interaction, π-π interaction and hydrogen bonding. The desorption of both dyes from Fe3O4@AMCA-MIL-53(Al) was also performed using mixed solution of 0.01 M HCl/ethanol. Thus, we conclude that the Fe3O4@AMCA-MIL-53(Al) was an outstanding material for the removal of dyes from aqueous environment.

Assessment of biological activity and UPLC-MS based chromatographic profiling of ethanolic extract of Ochradenus arabicus.

Natural products from wild and medicinal plants, either in the form of crude extracts or pure compounds provide unlimited opportunities for new drug leads owing to the unmatched availability of chemical diversity. In the present study, the cytotoxic potential of crude ethanolic extract of Ochradenus arabicus was analyzed by MTT cell viability assay in MCF-7 adenocarcinoma breast cancer cells. We further investigated its effect against oxidative stress induced by anticancer drug doxorubicin. In addition, Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS) based chromatographic profiling of crude extract of O. arabicus was performed. The MTT assay data showed that the extract is moderately toxic to the MCF-7 cells. However, its treatment alone does not induce oxidative stress while doxorubicin increases the level of oxidative stress in MCF-7 cells. Whereas, simultaneous treatment of plant extract and doxorubicin significantly (p < 0.05) decreased the level of intracellular reactive oxygen species (ROS) and lipid peroxidation while an increase in the reduced glutathione and superoxide dismutase activity was observed in time and dose dependent manner. Hence, our finding confirmed cytotoxic and antioxidant potential of crude extract of O. arabicus in MCF-7 cells. However, further investigations on O. arabicus as a potential chemotherapeutic agent are needed. The analysis of bioactive compounds present in the plant extracts involving the applications of common phytochemical screening assays such as chromatographic techniques is discussed.

Improved Photoelectrochemical Cell Performance of Tin Oxide with Functionalized Multiwalled Carbon Nanotubes-Cadmium Selenide Sensitizer.

Here we report functionalized multiwalled carbon nanotubes (f-MWCNTs)-CdSe nanocrystals (NCs) as photosensitizer in photoelectrochemical cells, where f-MWCNTs were uniformly coated with CdSe NCs onto SnO2 upright standing nanosheets by using a simple electrodeposition method. The resultant blended photoanodes demonstrate extraordinary electrochemical properties including higher Stern-Volmer constant, higher absorbance, and positive quenching, etc., caused by more accessibility of CdSe NCs compared with pristine SnO2-CdSe photoanode. Atomic and weight percent changes of carbon with f-MWCNTs blending concentrations were confirmed from the energy dispersive X-ray analysis. The morphology images show a uniform coverage of CdSe NCs over f-MWCNTs forming a core-shell type structure as a blend. Compared to pristine CdSe, photoanode with f-MWCNTs demonstrated a 257% increase in overall power conversion efficiency. Obtained results were corroborated by the electrochemical impedance analysis. Higher scattering, more accessibility, and hierarchical structure of SnO2-f-MWCNTs-blend-CdSe NCs photoanode is responsible for higher (a) electron mobility (6.89 × 10(-4) to 10.89 × 10(-4) cm(2) V(-1) S(1-)), (b) diffusion length (27 × 10(-6)),

Influence of Bi(3+)-doping on the magnetic and Mössbauer properties of spinel cobalt ferrite.

The influence of Bi(3+)-doping on the magnetic and Mössbauer properties of cobalt ferrite (CoFe2O4), wherein the Fe(3+) ions are replaced by the Bi(3+) ions to form CoBixFe2-xO4 ferrites, where x = 0.0, 0.05, 0.1, 0.15 or 0.2, has been investigated. The structural and morphological properties of undoped and doped ferrites, synthesized chemically through a self-igniting sol-gel method, are initially screened using X-ray diffraction, scanning electron microscopy and Fourier transform infrared spectroscopy measurements. The changes in magnetic moment of ions, their coupling with neighboring ions and cation exchange interactions are confirmed from the Mössbauer spectroscopy analysis. The effect of Bi(3+)-doping on the magnetic properties of CoFe2O4 ferrite is examined from the vibrating sample magnetometry spectra. Saturation magnetization and coercivity values are increased initially and then decreased, as result of Bi(3+)-doping. The obtained results with improved saturation magnetization (from 26.36 to 44.96 emu g(-1)), coercivity (from 1457 to 1863 Oe) and remanence magnetization (from 14.48 to 24.63 emu g(-1)) on 0.1-0.15 mol Bi(3+)-doping of CoBixFe2-xO4 demonstrate the usefulness for magnetic recording and memory devices.

Properties of a-SiGe Thin Films on Glass by Co-Sputtering for Photovoltaic Absorber Application.

Non-hydrogenated amorphous Silicon-Germanium (a-SiGe) thin films were deposited at two different base pressures by RF magnetron co-sputtering. Moreover, an ex-situ thermal annealing was carried out to investigate the material properties to be suitable as the bottom cell of multi-junction solar cells. Compositional study of the films using EDX showed Ge-rich thin films with 75 atomic% of Ge. XRD reflection study implied that all samples were entirely amorphous in nature. However, a significant improvement of morphology possibly due to low base pressure was observed while thermal annealing caused peening and reduction of surface inhomogeneity in both as-sputtered films. UV-VIS-IR analysis confirmed the FESEM results. The highest transmittance was observed in the as-deposited sample grown at 4 x 10(-5) Torr, which however reduced after thermal annealing. Tauc's model was implied for band gap determination and band gap energy as low as 1.07 eV was found in the annealed sample grown at lower base pressure (4 x 10(-6) Torr). Electrical properties of films were investigated by Hall effect measurement system and results found the reduction of resistivity with the same trend of optical band gap energy.

A Comprehensive Study on Mo/CdTe Metal-Semiconductor Interface Deposited by Radio Frequency Magnetron Sputtering.

Metal-semiconductor (MS) junction between Mo and CdTe, which is one of the fundamental issues for CdTe based solar cell, has been investigated for films deposited on different substrates. XRD pattern of Mo/CdTe films on the polyimide (PI) substrate shows a strong preferential orientation of MoTe2 in (100) at 2θ = 29.44 degrees, which becomes less apparent as deposition time of CdTe increases. However, on soda lime glass (SLG) no such XRD reflection pattern is observed. Moreover, from EDX measurement, Mo-Te compound also identifies MoTe2 at Mo/CdTe interface on PI substrate, which is not present on SLG. Bulk carrier concentration of Mo/CdTe films on PI substrate for lower deposition time of CdTe is found 1.42 x 10(18) cm(-3), which is almost equal to MoTe2. Thereafter, it decreases as CdTe growth time increases. The type of unintentionally formed MoTe2 on PI substrate is found to be n-type in nature. Lattice constants of a = 6.5 Šfor CdTe and a = 3.52 Šfor MoTe2 are found from nanostructure study by TEM.

Removal of malathion from aqueous solution using De-Acidite FF-IP resin and determination by UPLC-MS/MS: equilibrium, kinetics and thermodynamics studies.

In the present study, De-Acidite FF-IP resin was used to remove a highly toxic and persistent organophosphorus pesticide (malathion) from the aqueous solution. Batch experiments were performed as a function of various experimental parameters such as effect of pH (2-10), contact time (10-120 min), resin dose (0.05-0.5 g), initial malathion concentration (0.5-2.5 µg mL(-1)) and temperature (25-65°C). The concentration of malathion was determined using a sensitive, selective and rapid ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) method. The uptake rate of malathion on De-Acidite FF-IP resin was rapid and equilibrium established within 40 min. Kinetics studies showed better applicability for pseudo-second-order model. The equilibrium data was fitted to Langmuir and Freundlich isotherm models and the isotherm constants were calculated for malathion. The values of thermodynamic parameters (ΔG(0), ΔH(0) and ΔS(0)) were computed from the Van't Hoff plot of lnKC vs. 1/T which showed that the adsorption of malathion was feasible, endothermic and spontaneous. The regeneration studies were carried out which demonstrated a decrease in the recovery of malathion from 95% to 68% after five consecutive cycles. Breakthrough and exhaustive capacities of malathion were found to be 1.25 mg g(-1) and 3.5 mg g(-1), respectively.