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.     

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.     

Fabrication and simulation studies on D-shaped optical fiber sensor via surface plasmon resonance

This paper describes simulation and experimental methods for designing a D-shaped surface plasmon resonance (SPR) fibre sensor. The sensor consists of two set-up approaches. Finite element method is used in simulation on the fibre sensor device. Two experimental methods for detecting relative intensity are used by varying the wavelength of the optical signal sources and the thickness of gold layer coated on the D-shaped fibre. In the first method, the sensor device works by detecting the relative intensity of two optical signal sources having different wavelengths. In the second set-up, the relative intensity between two D-shaped fibres coated with different thicknesses of gold is measured when a single signal source is launched at the input. The difference in intensities of the signal outputs is used to estimate the refractive index at the sensing region. A prototype SPR D-shaped fibre sensor has been fabricated and the experimental results show good agreement with simulation.     

Adaptive Fuzzy Logic Controller for Harmonics Mitigation Using Particle Swarm Optimization

An excessive use of non-linear devices in industry results in current harmonics that degrades the power quality with an unfavorable effect on power system performance. In this research, a novel control technique-based Hybrid-Active Power-Filter (HAPF) is implemented for reactive power compensation and harmonic current component for balanced load by improving the Power-Factor (PF) and Total–Hormonic Distortion (THD) and the performance of a system. This work proposed a soft-computing technique based on Particle Swarm-Optimization (PSO) and Adaptive Fuzzy technique to avoid the phase delays caused by conventional control methods. Moreover, the control algorithms are implemented for an instantaneous reactive and active current (I_d-I_q) and power theory (Pq0) in SIMULINK. To prevent the degradation effect of disturbances on the system's performance, PS0-PI is applied in the inner loop which generate a required dc link-voltage. Additionally, a comparative analysis of both techniques has been presented to evaluate and validate the performance under balanced load conditions. The presented result concludes that the Adaptive Fuzzy PI controller performs better due to the non-linearity and robustness of the system. Therefore, the gains taken from a tuning of the PSO based PI controller optimized with Fuzzy Logic Controller (FLC) are optimal that will detect reactive power and harmonics much faster and accurately. The proposed hybrid technique minimizes distortion by selecting appropriate switching pulses for VSI (Voltage Source Inverter), and thus the simulation has been taken in SIMULINK/MATLAB. The proposed technique gives better tracking performance and robustness for reactive power compensation and harmonics mitigation. As a result of the comparison, it can be concluded that the PSO-based Adaptive Fuzzy PI system produces accurate results with the lower THD and a power factor closer to unity than other techniques.     

Robust and High Accuracy Algorithm for Detection of Pupil Images

Recently, many researchers have tried to develop a robust, fast, and accurate algorithm. This algorithm is for eye-tracking and detecting pupil position in many applications such as head-mounted eye tracking, gaze-based human-computer interaction, medical applications (such as deaf and diabetes patients), and attention analysis. Many real-world conditions challenge the eye appearance, such as illumination, reflections, and occasions. On the other hand, individual differences in eye physiology and other sources of noise, such as contact lenses or make-up. The present work introduces a robust pupil detection algorithm with and higher accuracy than the previous attempts for real-time analytics applications. The proposed circular hough transform with morphing canny edge detection for Pupillometery (CHMCEP) algorithm can detect even the blurred or noisy images by using different filtering methods in the pre-processing or start phase to remove the blur and noise and finally the second filtering process before the circular Hough transform for the center fitting to make sure better accuracy. The performance of the proposed CHMCEP algorithm was tested against recent pupil detection methods. Simulations and results show that the proposed CHMCEP algorithm achieved detection rates of 87.11, 78.54, 58, and 78 according to Świrski, ExCuSe, Else, and labeled pupils in the wild (LPW) data sets, respectively. These results show that the proposed approach performs better than the other pupil detection methods by a large margin by providing exact and robust pupil positions on challenging ordinary eye pictures.     

Diblock copolymer stabilization of multi-wall carbon nanotubes in organic solvents and their use in composites

A versatile method for the preparation of dispersed nanotubes using polystyrene-b-polyisoprene diblock copolymers in different selective organic solvents is presented. Stable dispersions have been obtained in polar (DMF) and apolar (heptane) media depending on the selectivity of the diblock copolymers. They have been characterized by means of optical microscopy, TEM imaging and dynamic light scattering, showing the first demonstration of multiwall carbon nanotubes (MWCNTs) solutions with in situ characterization of diblock copolymer stabilization. The most effectively stabilized dispersions have been used to make nanotube/polystyrene composites. We find that the coating of the nanotubes by the diblock polymer does not prevent electrical transport, so that the system can exhibit a relatively high surface conductivity above the percolation threshold. The low percolation threshold experimentally determined is presumably due to weak attractive interactions between the nanotubes as the composites are dried.     

Synthesis,Characterization, and Applications of Some New Trimeric‐Type Cationic Surfactants

In recent years, trimeric surfactants have created excitement in the surfactant field because of their properties, which have been found to be better than monomeric or dimeric homologues. Only a limited number of trimeric surfactants have been synthesized and studied so far, probably owing to the difficulty in synthesis. In this article, we synthesized some novel star‐shaped trimeric cationic surfactants based on the alkylation of the 3 hydroxyl groups of the phloroglucinol nuclei as a core (i.e., spacer) with 3 dodecyl or 3 octyl groups (as tails) for the surfactant. The chemical structures were confirmed by nuclear magnetic resonance, Fourier transform infrared, mass spectrometry, and elemental analysis; also the critical micelle concentration was determined by electrical conductivity measurements. These surfactants were used in the synthesis of mesoporous silica nanoparticles by the sol–gel method. The silica particles shape and size were determined using field emission scanning electron microscopy and high‐resolution transmission electron microscopy images. Furthermore, the corrosion inhibitor capability of these surfactants was investigated by monitoring the corrosion rate of iron sheets in 0.5 M hydrochloric acid in the presence and in the absence of different surfactants at 45°C based on the weight loss method. We have used cetyltrimethylammonium bromide (CTAB) as a positive control, the obtained results showed a high inhibition efficiency at very low concentrations, and the prepared trimeric surfactants exhibited a higher anticorrosion efficiency than the CTAB surfactants.