An integrated structure- and pharmacophore-based MMP-12 virtual screening

MMP-12 belongs to a large family of proteases called matrix metalloproteinases (MMPs) that degrades elastin. The main pathologic role of MMP-12 overexpression was suggested to be associated with pathogenesis mechanism of inflammatory respiratory diseases and atherosclerosis. An integrated ligand- and structure-based virtual screening was employed in hope of finding inhibitors with new scaffolds and selectivity for MMP-12. Seven compounds among 18 experimentally tested compounds had a measurable effect on the inhibition of MMP-12 enzyme. Our results demonstrated the applicability of the developed pharmacophore model and selected crystal structure (PDB code: 3F17) to discover new MMP-12 inhibitors. The receptor structure was selected based on cross-docking results. Here, we report the discovery of new class of MMP-12 inhibitors that could be used for lead optimization. For the inhibition of MMP-12, the significance of its interactions with the catalytic residues Glu219 and Ala182 was emphasized through the inspection of the docking poses.     

Microwave-assisted green synthesis of 4,5-dihydro-1<Emphasis Type="Italic">H</Emphasis>-pyrazole-1-carbothioamides in water

Rapid, efficient, simple and green procedure for the synthesis of 4,5-dihydro-1H-pyrazole-1-carbothioamides via the multicomponent reaction of aryl aldehydes, acetophenones and thiosemicarbazide in water in the presence of tetrabutylammonium hydroxide under microwave irradiation is reported.     

Free-standing WS<Subscript>2</Subscript><Emphasis Type="Strikethrough">-</Emphasis>MWCNTs hybrid paper integrated with polyaniline for high-performance flexible supercapacitor

As two-dimensional layered nanomaterials, the tungsten disulfide (WS₂) nanosheets can be used as building blocks of paper-like electrodes for high-performance FSs. However, poor conductivity and mechanical property of WS₂ nanosheets (NSs) paper greatly hinders their capacitance and/or rate performance. To solve these problems, we fabricated the WS₂-multiwalled carbon nanotubes (MWCNTs)/polyaniline (PANI) composite papers based on liquid exfoliation and electrochemical deposition for high-performance flexible supercapacitors. The WS₂-MWCNTs/PANI with conductive PANI chains linked WS₂ NSs and MWCNTs takes the advantages of high-electronic double-layer capacitance originated from the internal surface areas of MWCNTs and effective pseudocapacitance generated by exfoliated WS₂ NSs and PANI. Electrochemical studies showed that the gravimetric-specific capacitance of WS₂-MWCNTs/PANI can reach ~760.1 F/g at a current density of 1 A/g. A symmetric flexible solid-state supercapacitor was also assembled and studied. The WS₂-MWCNTs/PANI-assembled FS device also has an excellent area specific capacitance of 1158.7 mF/cm² at a current density of 0.5 mA/cm² together with a high-capacity retention of ~82.5% after 2000 cycles.     

Tuning Pt–Cu nanostructures by bromide ions and their superior electrocatalytic activities for methanol oxidation reaction

Dendritic Pt–Cu nanoparticles were synthesized by a facile one-step method with the help of surfactant Brij58 at room temperature, and we also studied the effects of different Pt–Cu ratios on the morphology and size of nanoparticles. In addition, we further tuned the morphology of the Pt–Cu nanostructures by introducing bromide ions, eventually leading to the appearance of some tripod-like structures. Compared with dendritic Pt–Cu and commercial Pt black, these tripod-like Pt–Cu nanostructures exhibited higher electrocatalytic activity and CO tolerance for catalyzing methanol oxidation.

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Microwave photonics reconfigurable mixer based on polarization modulator

A reconfigurable and stable mixer is proposed and demonstrated in this paper. It mainly consists of a dual-driven Mach–Zehnder modulator and a polarization modulator with several polarization controllers (PC) and polarizers (Pol). According to the theoretical analysis, different functions (such as single ended mixer, balanced mixer, I/Q mixer and image rejection mixer) can be realized by adjusting the PCs and Pols. The simulation results verify the possibility of multi-functions that realized by the reconfigurable mixer. In addition, another research on how the non-ideal parameters affect the image rejection ratio (ISR) and conversion efficiency of the mixer is also carried. The results show that both of them perform better as the extinction ratio gets higher. However, they are incurring a sharp decrease if the DC bias points deviate from the settled values. In the meantime, the results also indicate that the higher modulation indices lead to a better ISR. A 57.12 dB ISR can be achieved with conversion efficiency of ? 9.53 dB.     

Performance enhancement of the power penalty in DWDM FSO communication using DPPM and OOK modulation

This paper presents the design and performance enhancement of the power penalty (PP) in a dense wavelength division multiplexing based on free space optical communication (FSOC) link using digital pulse position modulation (DPPM) and on–off keying (OOK) modulation. Such a system has a high performance, low cost, robust and power efficient, reliable, excessive flexibility, and higher data rate for access networks. The system performance is evaluated for an 8-channel wavelength-division-multiplexing for hybrid fiber FSOC system at 2.5 Gbps on widely accepted modulation schemes under various atmospheric turbulence (AT) regimes conditions. The performance of system is introduced in terms of PP, bit-error rate (BER), transmission distance and the average received optical power. The numerical results shows that the improvement of the PP using DPPM modulation of 0.2–3.0 dB for weak turbulence (WT) regimes for BER of 10^?6 and above 20, 25 dB for strong turbulence (ST) regimes are reported for BER of 10^?6 and 10^?9, as respectively (depending on the AT level). Further, we develop of improvement the PP caused by multiple-access interference about 6.686 dB which is predicted for target BER of 10^?9 in WT and 1 dB at target BER of 10^?6 in ST when the 8 user are active on the system of optical network units. Additionally, the optical power budget and margin losses of a system are calculated with different link length. The proposed approach of DPPM merges superiority with higher enhancement of PP about 0.8 dB for BER equal 10^?9 at FSO link length l_fso?=?2000 m compared to OOK at 1 dB for WT. An improvement of 2 dB is observed using the DPPM scheme over an OOK due to capability of detect pulses under background noise conditions with increased receiver sensitivity.     

Laser induced mixing in multilayered Ti/Ta thin film structures

The possibility of interlayer mixing in a Ti/Ta multilayer system, induced by laser irradiation, was the main purpose of these experiments. Ti/Ta multilayer system, consisting of ten alternating Ti and Ta thin films and covered by slightly thicker Ti layer, was deposited on Si (100) wafers to a total thickness of 205 nm. Laser irradiation was performed in air by picoseconds Nd:YAG laser pulses in defocused regime with fluences of 0.057 and 0.11 J cm^?2. Laser beam was scanned over the 5?×?5 mm surface area with different steps along y-axes. Structural and compositional characterisation was done by auger electron spectroscopy, X-ray photoelectron spectroscopy, atomic force microscopy, and scanning electron microscopy. Laser processing at lower fluence caused only oxidation of the top Ti layer, despite of the number of applied laser pulses. Interlayer mixing was not observed. Application of laser pulses at fluence of 0.11 J cm^?2 caused partial and/or complete ablation of deposited layers. In partially ablated regions considerable mixing between Ti and Ta films was registered.     

Analysis of fiber optic SPR sensor utilizing platinum based nanocomposites

SPR based fiber optic sensor using nanocomposite is presented. Nanocomposites comprising of Pt nanoparticles with various volume fractions embedded in dielectric matrices of TiO₂ and SnO₂ are considered. Sensitivity enhances with increase in thickness of nanocomposite and volume fraction of nanoparticles for both nanocomposites. Optimized thicknesses are obtained to be 40 and 50 nm for Pt–TiO₂ and Pt–SnO₂ nanocomposites respectively while optimized volume fraction is found to be 0.85 for both nanocomposites. 40 nm thick Pt–TiO₂ nanocomposite based sensor with 0.85 volume fraction possesses utmost sensitivity.     

Theoretical diagnostic and prediction of physical properties of quaternary InGaAsP compound using artificial neural networks optimized by the Levenberg Maquardt algorithm

The quaternaries \(In_{1 - x} Ga_{x} As_{y} P_{1 - y}\) are the main promising elements for the fabrication of optoelectronic devices. The adjustment of their physical parameters is assumed by the change of the molar fraction \(x\) and \(y\). These parameters can be affected by the variation of temperature and pressure. To make the theoretical diagnosis of these materials, it is fundamental to know the energy gap ‘\(\varvec{E}_{\varvec{g}}\)’ and the lattice parameter ‘\(a\)’, over a wide range of chemical compositions \(0 \le x \le 0.47\) and \(0 \le y \le 1\), at different temperatures and pressures. We show that by using the Artificial Neural Network method optimized by the Levenberg Maquardt algorithm ANN-LM, it is possible to obtain results very close to the experiment. The scatter plot and error calculation show that the ANN-LM model provides more accurate values of the lattice parameter than those calculated by Vegard’s law. On the other hand, the energy gap values \(Eg (x, y, T)\) estimated, using the ANN-LM model, proved to be close to the experimental values that those calculated by the empirical equations. In addition, the ANN-LM method allowed us to estimate with great accuracy the values of the energy gap at different temperatures and pressures \(Eg (P, T)\). Our work provides crucial information on the physical properties of the quaternary without the use of approximations, and without taking into account the hypothesis of a perfect agreement between \(InGaAsP\) and \(InP\) substrate.