Treatment activity of a mixed-ligand coordination polymer on gastric carcinoma

Reaction of 4,4′,4″-nitrilotribenzoic acid (H₃L), a C₃-symmetric ligand, with the divalent Co(II) salt Co(NO₃)₂·6H₂O in the present of the N-donor ligand 1,2-di(4-pyridyl)ethylene (DPE) affords a new mixed-ligand coordination polymer with the chemical formula of [Co₃(TNB)(DPE)₂]·2H₂O·DMF (1). In this study, CCK-8 assay was used to determine the effect of novel compound on proliferation of gastric cancer cells. The VEGF signaling pathway in gastric cancer cells was determined through employing real-time PCR after treatment of the above complex. Further, molecular docking simulation confirmed that the biological activity was coming from the carboxyl groups through the hydrogen bonding interactions with the receptor protein, the pyridine group only bonded with the Co ion for the formation of the Co complex.     

Optimization of Transducer Location for Novel Non-Intrusive Methodologies of Diagnosis in Diesel Engines

The health monitoring has been studied to ensure integrity of design of engine structure by detection, quantification, and prediction of damages. Early detection of faults may allow the downtime of maintenance to be rescheduled, thus preventing sudden shutdown of machines. In cylinder pressure developed, vibrations and noise emissions data provide a rich source of information about condition of engines. Monitoring of vibrations and noise emissions are novel non-intrusive methodologies for which positioning of various transducers are important issue. The presented work shows applicability of these diagnosis methodologies adopted in case of diesel engines. The effects of changing various fuel injection parameters was analyzed. Scope of using non-intrusive technique has been analyzed by changing locations of microphone. Novelty of this worklies in exploring signal processing methods for various locations around the engine test set up. Various frequency ranges of contributing noise and vibration sources were identified. Time-Frequency analysis showed the onset of various cyclic. Based on the identification of various frequency bands, it is possible to device suitable filters in order to extract more information.     

Performance evaluation of functionalized ordered mesoporous silica for VOCs adsorption by molecular dynamics simulation

Volatile organic compounds (VOCs) are growing pollutants now that cause the serious environmental pollution and threaten human health. The functionalized ordered mesoporous silica (FOMS) has attracted considerable attention in adsorbing VOCs. In this paper, the molecular dynamics simulation was used to simulate the adsorption performance of FOMS on VOCs (acetone, ethyl acetate and toluene). After simulating different pore sizes (2 nm, 3 nm and 4 nm) adsorption performances of ordered mesoporous silica (OMS) on VOCs, OMS with a pore size of 4 nm was selected to further study the influence of functional groups (vinyl, methyl, and phenyl). The following law was obtained: the saturated adsorption capacities of vinyl-functionalized OMS (V-FOMS) to acetone, ethyl acetate and toluene were 3.045 mmol.g^?1, 2.568 mmol.g^?1 and 1.976 mmol.g^?1 respectively; the saturated adsorption capacities of methyl-functionalized OMS (M-FOMS) to acetone, ethyl acetate and toluene were 2.798 mmol.g^?1, 2.312 mmol.g^?1 and 1.698 mmol.g^?1 respectively; the saturated adsorption capacities of phenyl-functionalized OMS (P-FOMS) to acetone, ethyl acetate and toluene were 2.124 mmol.g^?1, 1.941 mmol.g^?1 and 1.539 mmol.g^?1 respectively. These results show that the adsorption ability of FOMS for different adsorbates follows the sequence of acetone > ethyl acetate > toluene. Furthermore, the interaction between functional groups (vinyl, methyl and phenyl) in FOMS and VOCs was explored. It is found that the interaction between different functional groups and adsorbates is different (interaction energy effect). This interaction energy effect promotes FOMS to better adsorb VOCs. This work would provide fundamental understanding and guidance for the development of novel adsorption materials for the adsorption of VOCs.     

Design,synthesis and evaluation of novel dehydroabietic acid-dithiocarbamate hybrids as potential multi-targeted compounds for tumor cytotoxicity

In the present study, novel representatives of the important group of biologically-active, dehydroabietic acid-bearing dithiocarbamate moiety, were synthesized and characterized by ¹H NMR, ¹³C NMR, HR-MS. The in vitro antiproliferative activity evaluation (MTT) indicated that these compounds exhibited potent inhibitory activities in various cancer cell lines (HepG-2, MCF-7, HeLa, T-24, MGC-803). Particularly, compound III-b possessed extraordinary cytotoxicity with low micromolar IC₅₀ values ranging from 4.07 to 38.84 µM against tested cancer cell lines, while displayed weak cytotoxicity on two normal cell lines (LO-2 and HEK 293 T). Subsequently, the potential mechanisms of representative compound III-b were elementarily investigated by Transwell experiment, which showed III-b can inhibit cancer cells migration. Annexin-V/PI dual staining showed that the compound can induce HepG-2 cells apoptosis in a dose-dependent manner. Meanwhile this apoptosis may be related to the upregulated protein expression of cleaved-caspase 3, cleaved-caspase 9, Bax and downregulated of Bcl-2 indicated by Western Blot. Later study further confirmed that ROS levels in HepG-2 cells increased significantly with the rise of concentrations. In addition, through the network pharmacology data analyzing, the core targets and signaling pathways of compound III-b for treatment of liver neoplasms were forecasted. Molecular docking model showed that compound III-b had high affinity with hub targets (CASP3, EGFR, HSP90AA1, MAPK1, ERBB2, MDM2), suggesting that compound III-b might target the hub protein to modulate signaling activity. Taken together, these data indicated that dehydroabietic acid structural modification following the “Molecular hybridization” principle is a feasible way to discover the potential multi-targeted antitumor compounds.     

Modifying the physicochemical properties,solubility and foaming capacity of milk proteins by ultrasound-assisted alkaline pH-shifting treatment

This study investigated the effects of different treatment of alkaline pH-shifting on milk protein concentrate (MPC), micellar casein concentrate (MCC) and whey protein isolate (WPI) assisted by the same ultrasound conditions, including changes in the physicochemical properties, solubility and foaming capacity. The solubility of milk proteins had a significant increase with gradual enhancement of ultrasound-assisted alkaline pH-shifting (p < 0.05), especially for MCC up to 99.50 %. Also, treatment made a significant decline in the particle size of MPC and MCC, as well as the turbidity of the proteins (p < 0.05). The foaming capacity of MPC, MCC, and WPI was all improved, especially at pH 11, and at this pH, the milk protein also showed the highest surface hydrophobicity. The best foaming capacity at pH 11 was the result of the combined effect of particle size, potential, protein conformation, solubility, and surface hydrophobicity. In conclusion, ultrasound-assisted pH-shifting treatment was found to be effective in improving the physicochemical properties and solubility and foaming capacity of milk proteins, especially MCC, with promising application prospect in food industry.     

Metamorphic InAs(Sb)/InGaAs/InAlAs nanoheterostructures grown on GaAs for efficient mid-IR emitters

High-efficiency semiconductor lasers and light-emitting diodes operating in the 3–5?μm mid-infrared (mid-IR) spectral range are currently of great demand for a wide variety of applications, in particular, gas sensing, noninvasive medical tests, IR spectroscopy etc. III-V compounds with a lattice constant of about 6.1?Å are traditionally used for this spectral range. The attractive idea to fabricate such emitters on GaAs substrates by using In(Ga,Al)As compounds is restricted by either the minimum operating wavelength of ～8?μm in case of pseudomorphic AlGaAs-based quantum cascade lasers or requires utilization of thick metamorphic In_xAl_1-xAs buffer layers (MBLs) playing a key role in reducing the density of threading dislocations (TDs) in an active region, which otherwise result in a strong decay of the quantum efficiency of such mid-IR emitters. In this review we present the results of careful investigations of employing the convex-graded In_xAl_1-xAs MBLs for fabrication by molecular beam epitaxy on GaAs (001) substrates of In(Ga,Al)As heterostructures with a combined type-II/type-I InSb/InAs/InGaAs quantum well (QW) for efficient mid-IR emitters (3–3.6?μm). The issues of strain relaxation, elastic stress balance, efficiency of radiative and non-radiative recombination at T?=?10–300?K are discussed in relation to molecular beam epitaxy (MBE) growth conditions and designs of the structures. A wide complex of techniques including in-situ reflection high-energy electron diffraction, atomic force microscopy (AFM), scanning and transmission electron microscopies, X-ray diffractometry, reciprocal space mapping, selective area electron diffraction, as well as photoluminescence (PL) and Fourier-transformed infrared spectroscopy was used to study in detail structural and optical properties of the metamorphic QW structures. Optimization of the growth conditions (the substrate temperature, the As₄/III ratio) and elastic strain profiles governed by variation of an inverse step in the In content profile between the MBL and the InAlAs virtual substrate results in decrease in the TD density (down to 3?×?10⁷ cm^?2), increase of the thickness of the low-TD-density near-surface MBL region to 250–300?nm, the extremely low surface roughness with the RMS value of 1.6–2.4?nm, measured by AFM, as well as rather high 3.5?μm-PL intensity at temperatures up to 300?K in such structures. The obtained results indicate that the metamorphic InSb/In(Ga,Al)As QW heterostructures of proper design, grown under the optimum MBE conditions, are very promising for fabricating the efficient mid-IR emitters on a GaAs platform.     

First principles investigations of Fe,Co, Ni in model honeycomb carbon networks

The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC₆. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μ_B for FeC₆ and 1 μ_B for CoC₆ while no magnetic solution could be identified for NiC₆. In the D_6h point group of the P6/mmm space group l_m decomposition of the d states results with increasing energy into doublet state E_1g with d(x²-y²) and d(xy); singlet state A_1g d(z²) and doublet state E_2g d(xz) and d(yz) lying on E_F and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC₆ compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications.     

Barriers to internal rotation and tunnelling splittings of the torsional states in the HO(CH2)OH,DO(CH2)OH and DO(CH2)OD molecules

Torsional states caused by vibrations of hydroxyl groups in the methanediol molecule and its two deuterated analogues – DO(CH₂)OH and DO(CH₂)OD were analysed at MP2/cc-pVTZ and CCSD(T)/cc-pVQZ levels of theory. In the first case, 2D PES and 2D surfaces of kinematic coefficients were calculated with geometry optimisation for all other geometric parameters, and in the second case, only the energy of optimised configurations at the MP2/cc-pVTZ level of theory was determined. Then 2D PES was recounted to the complete basis set (CBS) limit by extrapolating the results of calculations at the MP2/cc-pVTZ and MP2/cc-pVQZ levels of theory The calculated values were then averaged over four equivalent points on the coordinate plane. Hamiltonian matrices were constructed using DVR and Fourier methods. After their subsequent diagonalization, the energies of the stationary torsional states were computed. Their classification by C_2V(M) and C_S(M) molecular symmetry groups has been performed. The splitting values due to the tunnelling of the thirty most deeply located torsional states in the three studied molecules were also determined. The torsional states, internal rotation barriers, and tunnelling frequencies in the molecules of methanediol and hydrogen trioxide were compared.     

Localized enzymolysis and sonochemically modified sunflower protein: Physical,functional and structure attributes

Impacts of localized enzymolysis and sonication on physical, techno-functional, and structure attributes of sunflower meal protein (SMP) and its hydrolysate (SMPH) were studied. SMP was subjected to enzymolysis (using alcalase) to prepare SMPH with various degrees of hydrolysis (6–24% DH). Enzymolysis decreased colour lightness, turbidity, and particle size of unsonicated and sonicated SMP, while it increased the absolute values of zeta potential (P < 0.05). Sonication improved oil absorption capacity and dispersibility over unsonicated samples. Contrarily, sonicated preparations showed a decrease in water holding capacity. Intrinsic fluorescence and FTIR spectral analyses suggested that SMPH had more movable/flexible secondary structures than SMP. Moreover, the changes in sulfhydryl clusters and disulfide linkages following sonication demonstrated limited unfolding of SMP and SMPH structure and decrease in intermolecular interactions. SDS-PAGE profile exhibited significant reduction in molecular weight (MW) of sonicated SMP, whereas did not display differences between unsonicated and sonicated SMPH. From further MW analysis, SMPH was categorized with high proportion of small-sized peptides ≤ 3 kDa fractions, which increased from 78.64 to 93.01% (control) and from 82.3 to 93.88% (sonication) with enzymolysis (6–24DH). Localized enzymolysis and sonication can be utilised to modify the physical and conformational attributes of SMP and SMPH, which could enhance their functionalities and broaden the utilisation area in food industry.     

Tensile properties of microtubules: A study by nonlinear molecular structural mechanics modelling

A nonlinear molecular structural mechanics (MSM) model is proposed in this paper for studying the tensile properties of microtubules (MTs). In the nonlinear MSM models, the interactions between tubulin monomers in MTs are treated as nonlinear axial and torsional springs, whose stiffness coefficients are extracted from all-atom molecular dynamics simulations. The Young's modulus and fracture properties of MTs under tension extracted from the present nonlinear MSM models are found to agree well with the existing simulation and experiment results, which shows the efficiency and accuracy of the proposed nonlinear MSM models. In addition, the nonlinear MSM models are also extended to investigate the tensile properties including Young's modulus and fracture strain of MTs possessing lattice defects. The results obtained from nonlinear MSM models are utilized to develop a predictive equation for quickly predicting the tensile properties of MTs with different lattice defect levels.