Pharmacophore and docking-based combined in-silico study of KDR inhibitors

The growth and metastasis of solid tumors is dependent on angiogenesis. The vascular endothelial growth factor (VEGF) and its cell surface receptor in human KDR (kinase domain containing receptor or VEGFR-2) have particular interest because of their importance in angiogenesis. The development of novel inhibitors of VEGFR-2 would be helpful to check the growth of tumors. Quantitative structure activity relationship (QSAR) analyses used to understand the structural factors affecting inhibitory potency of thiazole-substituted pyrazolone derivatives. Several pharmacophore-based models indicated the importance of steric, hydrophobic and hydrogen bond acceptor groups to inhibitory activity. The comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analyses (CoMSIA) based 3D-QSAR models were derived using pharmacophore-based alignment. Both CoMFA (q² = 0.70, r² = 0.97 and ) and CoMSIA (q² = 0.54, r² = 0.82 and ) gave reasonable results. The molecular docking (receptor-guided technique) with a recently reported receptor structure (PDB = 1YWN) were performed. The docked alignment was subsequently used for 3D-QSAR (CoMFA; q² = 0.56, r² = 0.97, , CoMSIA; q² = 0.58 r² = 0.91, ). The overall both studies were indicated, steric, electrostatic and hydrogen bond acceptor effects contribute to the inhibitory activity. CoMFA and CoMSIA models suggested that a positive bulk with hydrophobic effect is desirable around position 4 and 5 and hydrogen bond acceptor groups around pyrazolones ring will be helpful.     

Use of competition detection in TCP for simple topology networks

The fairness (or TCP-friendliness) of recent high-speed TCP proposals for high bandwidth-delay product networks is generally poor. We believe that the lack of TCP-friendliness of high-speed TCP proposals stems from their ineffectiveness in detecting competing TCP flows. We suggest a competition detection mechanism for a single TCP flow to detect the presence of competing TCP flows. We propose a new TCP, called Adaptive TCP (A-TCP) to demonstrate the usefulness of the competition detection mechanism. A-TCP uses the competition detection mechanism to control its aggressiveness: If it does not detect competing flows, a single A-TCP flow increases its sending rate aggressively in order to highly utilize the network. Otherwise, it behaves like a standard TCP flow to fairly share network resources with competing flows. We implemented A-TCP as part of Linux as well as in ns-2. Experimental results show that A-TCP achieves better fairness than existing high-speed TCP proposals when they compete against standard TCP in simple topology networks.     

Multi-criterion Pareto based particle swarm optimized polynomial neural network for classification: A review and state-of-the-art

In this paper, we proposed a multi-objective Pareto based particle swarm optimization (MOPPSO) to minimize the architectural complexity and maximize the classification accuracy of a polynomial neural network (PNN). To support this, we provide an extensive review of the literature on multi-objective particle swarm optimization and PNN. Classification using PNN can be considered as a multi-objective problem rather than as a single objective one. Measures like classification accuracy and architectural complexity used for evaluating PNN based classification can be thought of as two different conflicting criterions. Using these two metrics as the criteria of classification problem, the proposed MOPPSO technique attempts to find out a set of non-dominated solutions with less complex PNN architecture and high classification accuracy. An extensive experimental study has been carried out to compare the importance and effectiveness of the proposed method with the chosen state-of-the-art multi-objective particle swarm optimization (MOPSO) algorithm using several benchmark datasets. A comprehensive bibliography is included for further enhancement of this area.     

3-D manipulation of millimeter- and micro-sized objects using an acoustically excited oscillating bubble

This communication describes novel 3-D manipulations of objects using an acoustically excited oscillating bubble deposited on a hydrophobic rod tip. The oscillating bubble captures various millimeter- and micron-sized neighboring objects including glass and polystyrene beads (~100 μm), fish egg, and live water flea (~1 mm). The captured objects are carried in a 3-D space by traversing the bubble tip, and released at desired positions by simply turning off the oscillation. Carrying performance is characterized along with high-speed imaging of oscillating bubbles by varying the frequency and amplitude of the acoustic excitation and the carrying speed. The higher the oscillation amplitude, the higher the carrying efficiency. The maximum carrying speed is measured at over 3 mm/s. This method is effective with a low-level acoustic excitation (bubble oscillation amplitude relative to the diameter ≤5%), possibly providing a cost-effective, soft-contact manipulating tool for handling biological objects.     

A -based layout design for gratings allocation

In the design process of gratings, the grating layout design is the most important activity influencing manufacturing cost. In the grating layout design, the key to saving manufacturing cost is to find a design with a minimal number of cutting operations. This paper presents an application of the A^* algorithm in grating layout design. The design problem is represented as the space search problem of design alternatives. A^* explores the feasible alternatives within the space, until an optimal solution is obtained.     

Thermal and X-ray studies of the pyrolysis process for bismuth-substituted iron garnet films

The thermal decomposition and crystallization processes of two types of films with various thicknesses prepared by spin-coating aqueous and acetylacetonic solutions made by dissolving metal nitrate hydrates of appropriate ratios for the garnets, are described. It was found that the aqueous films decomposed with endothermic reactions over a broad temperature range from 80–500 °C, while the acetylacetonic films decomposed at two strong exothermic reactions at temperatures of 130 °C and 250 °–400 °C. Both films decomposed to become amorphous oxides, which then began to crystallize at a temperature of about 600 °C. It was also found that when the amorphous oxide films were thinner than 0.3 m, the garnets were formed directly from the amorphous oxides. When the films were thicker than 0.3 m, intermediate orthoferrites were formed which, upon further heating, transformed to the garnets. Differential thermal analysis, thermogravimetry, and X-ray diffraction data in the temperature range 20–750 °C are given and discussed.     

Synthesis and characterization of new side chain liquid crystalline polymers based on poly(dipropargylamine) main chain

Summary A new thermotropic side-chain liquid crystalline polymers based on poly (dipropargylamine) backbone were prepared by metathesis polymerization with transition metal catalysts. It was found that the MoCl₅-EtAlCl₂ catalyst system were very effective for the cyclopolymerization of presently investigated monomers. Resulting polymers were soluble in common organic solvents such as THF, chloroform, etc. The number-average molecular weight ( ) values of the polymers were in the range of 6.49x10³–11.6x10³, relative to polystyrene standard by GPC. Thermal properties of the monomers and the polymers synthesized were examined by differential scanning calorimetry (DSC) and cross-polarized optical microscopy. Both monomer and polymer displayed enantiotropic liquid crystallinity showing the reversible phase transition.     

A mechanistic approach to evaluate the potential of the debonding distress in asphalt pavements

The debonding distress in asphalt pavement structures is a critical problem that affects the performance of asphalt concrete pavements. It occurs at the layer interface due to the poor bond quality between adjacent asphalt concrete layers and/or when stresses at the layer interface exceed the strengths of the material at the interface. The debonding of the adjacent layers, especially the top surface layer of an asphalt pavement, is a contributing factor to the premature cracking of pavements. Hence, the debonding distress can lead to a reduction in the life of the pavement. This paper presents an analytical and experimental framework to evaluate the potential for debonding at the layer interface of asphalt concrete pavements. Computational analysis was performed to determine the critical stress and strain states in layered asphalt pavements under moving vehicle loads using the Layered ViscoElastic pavement analysis for Critical Distresses (LVECD) computer program developed at North Carolina State University. This computational analysis enables a greater understanding of the critical stress that is involved in debonding and the ways that such stress is affected by pavement design parameters and environmental conditions. In addition, a prediction model was developed that can determine the shear bond strength at the interface of asphalt concrete layers with different tack coat materials at various temperatures, loading rates and normal confining stresses. The systematic and mechanistic framework developed in this study employs the maximum shear ratio concept as a shear failure criterion and provides a tool to evaluate the effects of various loading, environmental and pavement factors on the debonding potential of asphalt pavements. The overall advantages of the mechanistic framework and approach using the LVECD analysis tool will help lead to better understanding of the debonding mechanism, proper selection of the tack coats, and economic benefit in highway pavement maintenance and rehabilitation costs.     

Designing Metallic and Insulating Nanocrystal Heterostructures to Fabricate Highly Sensitive and Solution Processed Strain Gauges for Wearable Sensors

All‐solution processed, high‐performance wearable strain sensors are demonstrated using heterostructure nanocrystal (NC) solids. By incorporating insulating artificial atoms of CdSe quantum dot NCs into metallic artificial atoms of Au NC thin film matrix, metal–insulator heterostructures are designed. This hybrid structure results in a shift close to the percolation threshold, modifying the charge transport mechanism and enhancing sensitivity in accordance with the site percolation theory. The number of electrical pathways is also manipulated by creating nanocracks to further increase its sensitivity, inspired from the bond percolation theory. The combination of the two strategies achieves gauge factor up to 5045, the highest sensitivity recorded among NC‐based strain gauges. These strain sensors show high reliability, durability, frequency stability, and negligible hysteresis. The fundamental charge transport behavior of these NC solids is investigated and the combined site and bond percolation theory is developed to illuminate the origin of their enhanced sensitivity. Finally, all NC‐based and solution‐processed strain gauge sensor arrays are fabricated, which effectively measure the motion of each finger joint, the pulse of heart rate, and the movement of vocal cords of human. This work provides a pathway for designing low‐cost and high‐performance electronic skin or wearable devices.