Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach

Metallohydrolases form a large group of enzymes that have fundamental importance in a broad range of biological functions. Among them, the purple acid phosphatases (PAPs) have gained attention due to their crucial role in the acquisition and use of phosphate by plants and also as a promising target for novel treatments of bone-related disorders and cancer. To date, no crystal structure of a mammalian PAP with drug-like molecules bound near the active site is available. Herein, we used a fragment-based design approach using structures of a mammalian PAP in complex with the Maybridge^TM fragment CC063346, the amino acid L-glutamine and the buffer molecule HEPES, as well as various solvent molecules to guide the design of highly potent and efficient mammalian PAP inhibitors. These inhibitors have improved aqueous solubility when compared to the clinically most promising PAP inhibitors available to date. Furthermore, drug-like fragments bound in newly discovered binding sites mapped out additional scaffolds for further inhibitor discovery, as well as scaffolds for the design of inhibitors with novel modes of action.     

On the application of remote sensing towards the estimation of cultivated land lost to urbanization

In this research work, a 40-km² SPOT-5 High-Resolution Imagery (HRI) of the Warsak locality in district Peshawar, Pakistan, was utilized to approximate the quantity of cultivated land lost to urbanization, due to the construction of new homes and buildings. The imagery from a period of 2005 to 2015 for wheat crop was taken, specifically during the months of March and June when the crop is rich green and golden ripe respectively. eCognition ® program’s Object-Oriented Classification Method (OOCM) was employed for recognition of land versus buildings. Nearest Neighbour (NN), Support Vector Machine (SVM), Decision Trees (DT) and Random Forests (RF) were utilized for the classification process. The results demonstrated that the urbanized area had increased by approximately 28 per cent in the area considered. Moreover, the efficacy of the proposed method is depicted by an accuracy of 97.9 per cent and a Kappa Statistics of 0.975 for the SVM classifier.     

Computer‐aided design methodology for linearity enhancement of multiwatt GaN HEMT amplifiers using multiple parallel devices

This article presents a design methodology for linearizing GaN HEMT amplifiers based on splitting a large FET into multiple parallel FETs with same total gate periphery and by biasing them individually. By varying the biases, the magnitude and the phase of the IMD3 components at the output of FET changes. A detailed simulation methodology using commercial microwave CAD software is presented. Simulation results show that by biasing one device in Class AB and other(s) in deep Class AB mode, IMD3 components of parallel FETs can be made out of phase to each other leading to cancellation and improvement in linearity. Three prototype circuits were simulated using (a) a single 5 mm FET (1 × 5 mm), (b) two parallel 2.5 mm FETs (2 × 2.5 mm), and (c) four parallel 1.25 mm FETs (4 × 1.25 mm), for a total gate periphery of 5 mm, over the frequency range of 0.8 to 1.0 GHz. IMD3 improvement up to 20 dBc was achieved with the 4 × 1.25 mm circuit when the FET biases were optimized. Measurement results show improvement in linearity up to 20 dBc for 4 × 1.25 mm circuit. The proposed method improves linearity without a substantial penalty on the power consumption and is straightforward to implement.     

Boosted hydrogen evolution activity from Sr doped ZnO/CNTs nanocomposite as visible light driven photocatalyst

CNTs were decorated onto Sr doped ZnO nanoparticles to construct an efficient photocatalyst via a facile sol-gel method. The as-fabricated Sr doped ZnO/CNTs with recyclability exhibits Sr and CNTs content dependent hydrogen evolution activit under visible light illumination. The Sr doped ZnO/CNTs photocatalyst shows the highest hydrogen evolution rate of 2732.2 μmolh^?1g^?1, which is 33.7 and 2.83 times higher than pure ZnO and Sr doped ZnO photocatalysts, respectively. The improved hydrogen evolution activity of Sr doped ZnO/CNTs is primarily assigned to high surface area, Sr doping and construction of heterojunction, which can extend the light absorption, decrease the optical band gap and improve the charge separation. Moreover, the underlying photocatalytic mechanism is proposed on the basis of Mott-Schottky study and explains the interfacial charge transfer process from ZnO to CNTs and Sr. This work open new strategies to synthesize CNTs based nanocomposite for hydrogen evolution.     

Elliptical slot based polarization insensitive compact and flexible chipless RFID tag

A miniaturized, polarization insensitive, and fully passive chipless radio frequency identification tag is proposed in this research article. The realized tag is based on slotted elliptical structures in a nested loop fashion with identical lengths and widths of slot resonators. Alteration of data sequence is accomplished by addition and elimination of nested resonators in the geometric structure. The tag is capable to encode 10 bits of data and covers spectral range from 3.6 to 15.6 GHz. The formulated structure demonstrates polarization insensitive characteristic. The data encoding structure is analyzed and optimized for different substrates that are, Rogers RT/duroid/5880, Rogers RT/duroid/5870, and Taconic TLX‐0 over the miniaturized footprint of 22.8 × 16 mm². The presented tag is robust, novel, compact, and flexible exhibiting a stable response to impinging electromagnetic waves at various angles of incidence.     

Enhancing the Tribological Behavior of Lubricating Oil by Adding TiO2, Graphene,and TiO2/Graphene Nanoparticles

This article investigates the tribological behavior of nanoparticles (NPs) of titanium dioxide anatase TiO₂ (A), graphene, and TiO₂ (A) + graphene added to the pure base oil group ΙΙ (PBO-GΙΙ). The morphology of these two nanostructures of TiO₂ (A) and graphene was characterized by transmission electron microscopy (TEM). Oleic acid (OA) was blended as a surfactant into the formulation to help stabilize the NPs in the lubricant oil. A four-ball test rig was used to determine the tribological performance of six different samples, and an image acquisition system was used to examine and measure the wear scar diameter of the stationary balls. Field emission–scanning electron microscopy (FE-SEM) was used to examine the wear morphology. Energy-dispersive X-ray spectroscopy (EDX), element mapping, and Raman spectroscopy were employed to confirm the presence of (TiO₂ (A) + graphene) and the formation of a tribolayer/film on the mating surfaces. Moreover, a 3D optical surface texture analyzer was utilized to investigate the scar topography and tribological performance. The experiments proved that adding (0.4?wt% TiO₂ (A) + 0.2?wt% graphene) to the PBO-GΙΙ optimized its tribological behavior. These excellent results can be attributed to the dual additive effect and the formation of a tribofilm of NPs during sliding motion. Furthermore, the average reductions in the coefficient of friction (COF), wear scar diameter (WSD), and specific wear rate (SWR) were 38.83, 36.78, and 15.78%, respectively, for (0.4?wt% TiO₂ (A) + 0.2?wt% graphene) nanolubricant compared to plain PBO-GΙΙ lubricant.     

Incorporation of pyridinic and graphitic N to Ni@CNTs: As a competent electrocatalyst for hydrogen evolution reaction

Cheap production of hydrogen (H₂) from eco-friendly routes is preeminent for solving future energy challenges. This study explores the hydrogen evolution reaction (HER) activity of nickel (Ni) nanoparticles and nitrogen doped carbon nanotubes (NiNCNTs), which are fabricated by a cheap and one-step pyrolysis method. The most active catalyst synthesized at 800°C exhibits an overpotential of 0.244 V to reach a current density of 10 mA cm⁻², Tafel slope of 93.3 mV dec⁻¹ and a satisfactory 10 hours stability. Low resistance and large ECSA value of the sample also favor the competent response for HER in alkaline media. The robust HER activity of the catalyst is as a result of the nickel nanoparticles which are the active spots of reaction; while the presence of well-developed nitrogen containing carbon nanotubes with large content of pyridinic and graphitic nitrogen may provide high-electron density and feasible routes for its transportation to deliver an outstanding HER performance.     

Charge transport mechanism of graphite‐nanosheet‐loaded rubber nanocomposites

Nitrile butadiene rubber loaded with different concentrations of thin graphite nanosheets have been successfully prepared by using a two‐roll mill. The percolation concentration of the nanocomposites was 0.5 phr. The I–V characteristic curves showed that the nanocomposites exhibited ohmic behaviour at a certain voltage and then non‐linear behaviour. The Richardson–Schottky and Poole–Frenkel models were used to investigate the reason for the space charge. The experimental data fit the Schottky model well. The conductivity as a function of temperature was also studied and the data were fitted by using the Mott relation. The Mott relation showed that as the concentration of graphite nanosheets in the rubber composite increases, the hopping distance between the graphite nanosheet layers decreases, which enhances the conductivity of the nanocomposite at low concentrations. Copyright © 2011 Society of Chemical Industry