3D-QSPR Method of Computational Technique Applied on Red Reactive Dyes by Using CoMFA Strategy

Cellulose fiber is a tremendous natural resource that has broad application in various productions including the textile industry. The dyes, which are commonly used for cellulose printing, are “reactive dyes” because of their high wet fastness and brilliant colors. The interaction of various dyes with the cellulose fiber depends upon the physiochemical properties that are governed by specific features of the dye molecule. The binding pattern of the reactive dye with cellulose fiber is called the ligand-receptor concept. In the current study, the three dimensional quantitative structure property relationship (3D-QSPR) technique was applied to understand the red reactive dyes interactions with the cellulose by the Comparative Molecular Field Analysis (CoMFA) method. This method was successfully utilized to predict a reliable model. The predicted model gives satisfactory statistical results and in the light of these, it was further analyzed. Additionally, the graphical outcomes (contour maps) help us to understand the modification pattern and to correlate the structural changes with respect to the absorptivity. Furthermore, the final selected model has potential to assist in understanding the charachteristics of the external test set. The study could be helpful to design new reactive dyes with better affinity and selectivity for the cellulose fiber

Tyrosinase inhibition: conformational analysis based studies on molecular dynamics calculations of bipiperidine based inhibitors.

Two series of variably N-substituted biperidines were synthesized by condensing various acid chlorides, alkyl halides and anhydrides with 1,4-bipiperidine. The new compounds were tested as tyrosinase inhibitors and a structure-activity relationship (SAR) study was carried out. Potent inhibition was observed in the case of the 4'-methylbenzyl substitution on this atom (IC50 = 1.72 microM) with this compound being a lead for future drug design. Additionally, calculations of the important QSAR molecular descriptors were done on the biperidine analogues after their 2 ps molecular dynamics (MD) simulations using molecular mechanics force field (MMFF) approaches. Using MD simulations potential and total energies were calculated for the energy minimized models of bipiperidine and the most active analogs 2, 3, 4, 6, 8 and 10

Approximating Node-Weighted Steiner Subgraphs for Multicast Communication in Wireless Networks

We are motivated by the problem of computing multicast routing structures in wireless ad-hoc networks modelled by special classes of graphs including unit disk graphs, quasi-unit disk graphs and (λ + 1)-claw-free graphs. Multicast communication can be established by a tree known as Steiner tree. Wireless ad-hoc networks must operate using limited resources, therefore, the suitability of nodes for inclusion in a Steiner tree can vary widely between different nodes. We model this by assuming that each node of the network is assigned a weight that represents the cost of including it in the Steiner tree. Our goal is to compute a Steiner tree with minimum total node weight. However, in scenarios where nodes and links are not reliable, a tree has the drawback that it can be disconnected by the failure of even a single link or node in the network. Therefore, we also consider various fault-tolerant routing structures called 2-edge-connected Steiner subgraphs, k-edge-connected Steiner subgraphs, 2-vertex-connected Steiner subgraphs, and 2-edge-connected group Steiner subgraphs. The problems we consider are NP-hard, so we are interested in algorithms that compute provably good approximate solutions in polynomial time. We present a generalization of Steiner subgraph problems referred to as the node-weighted δ-Steiner subgraph problem, where δ represents connectivity requirements. We present an algorithm with approximation ratio 0.5dρ for the node-weighted δ-Steiner subgraph problem, where d is the bounded maximum degree of the solution subgraph, and ρ is the approximation ratio of the edge-weighted version of the δ-Steiner subgraph problem. We then shown how to construct solution subgraphs of bounded maximum degree d in several graph classes for our problem variants. As a result, we obtain algorithms for the problems we consider, on graph classes that admit subgraphs of small degree, whose approximation ratios are better than the best known ratios for the same problems on general graphs

Approximating node-weighted Steiner subgraphs for multicast communication in wireless networks

We are motivated by the problem of computing multicast routing structures in wireless ad-hoc networks modelled by special classes of graphs including unit disk graphs, quasi-unit disk graphs and (λ + 1)-claw-free graphs. Multicast communication can be established by a tree known as Steiner tree. Wireless ad-hoc networks must operate using limited resources, therefore, the suitability of nodes for inclusion in a Steiner tree can vary widely between different nodes. We model this by assuming that each node of the network is assigned a weight that represents the cost of including it in the Steiner tree. Our goal is to compute a Steiner tree with minimum total node weight. However, in scenarios where nodes and links are not reliable, a tree has the drawback that it can be disconnected by the failure of even a single link or node in the network. Therefore, we also consider various fault-tolerant routing structures called 2-edge-connected Steiner subgraphs, k-edge-connected Steiner subgraphs, 2-vertex-connected Steiner subgraphs, and 2-edge-connected group Steiner subgraphs. The problems we consider are NP-hard, so we are interested in algorithms that compute provably good approximate solutions in polynomial time. We present a generalization of Steiner subgraph problems referred to as the node-weighted δ-Steiner subgraph problem, where δ represents connectivity requirements. We present an algorithm with approximation ratio 0.5dρ for the node-weighted δ-Steiner subgraph problem, where d is the bounded maximum degree of the solution subgraph, and ρ is the approximation ratio of the edge-weighted version of the δ-Steiner subgraph problem. We then shown how to construct solution subgraphs of bounded maximum degree d in several graph classes for our problem variants. As a result, we obtain algorithms for the problems we consider, on graph classes that admit subgraphs of small degree, whose approximation ratios are better than the best known ratios for the same problems on general graphs.EThOS - Electronic Theses Online ServiceGBUnited Kingdo

Approximating node-weighted multicast trees in wireless ad-hoc networks

Multicast communication in a wireless ad-hoc network can be established using a tree that spans the multicast sender and receivers as well as other intermediate nodes. If the net-work is modelled as a graph, the multicast tree is a Steiner tree, the multicast sender and receivers correspond to ter-minals, and other nodes participating in the tree are Steiner nodes. As Steiner nodes are nodes that participate in the multicast tree by forwarding packets but do not benefit from the multicast, it is a natural objective to compute a tree that minimizes the total cost of the Steiner nodes. We there-fore consider the problem of computing, for a given node-weighted graph and a set of terminals, a Steiner tree with Steiner nodes of minimum total weight. For graph classes that admit spanning trees of maximum degree at most d, we obtain a 0.775d-approximation algorithm. We show that this result implies a 3.875-approximation algorithm for unit disk graphs, an O(1/α2)-approximation algorithm for α-unit disk graphs, and an O(λ)-approximation algorithm for (λ + 1)-claw-free graphs

Stylistic Analysis of The Stray Dog by Sadegh Hedayat

Stylistic analysis is the method to check and observe how the language works in a literary text. This study is based on stylistic analysis of Sadegh Hedayat’s short story The Stray Dog. It aims to analyze this story from stylistic point of view to find out the use of language and different stylistic and rhetorical devices from the text. It also aims to find the meaning that these stylistic devices convey to support the themes of the text. Sadegh Hedayat’s fiction is very unique and it can easily get the attention of readers due to the versatile writing style of the writer and use of innovative features of language in sort fiction. So, this is an important methodology to learn and understand the figurative use of language in the text and what linguistic conventions are used by the author to give meaning to the story that not only convey the meaning but also support the themes and give background information. It concludes with the analysis of all these stylistic and rhetorical devices such as simile, metaphor, personification, hyperbole, imagery etc

Phenoxyacetohydrazide Schiff Bases: β-Glucuronidase Inhibitors

Phenoxyacetohydrazide Schiff base analogs 1–28 have been synthesized and their in vitro β-glucouoronidase inhibition potential studied. Compounds 1 (IC50 = 9.20 ± 0.32 µM), 5 (IC50 = 9.47 ± 0.16 µM), 7 (IC50 = 14.7 ± 0.19 µM), 8 (IC50 = 15.4 ± 1.56 µM), 11 (IC50 = 19.6 ± 0.62 µM), 12 (IC50 = 30.7 ± 1.49 µM), 15 (IC50 = 12.0 ± 0.16 µM), 21 (IC50 = 13.7 ± 0.40 µM) and 22 (IC50 = 22.0 ± 0.14 µM) showed promising β-glucuronidase inhibition activity, better than the standard (D-saccharic acid-1,4-lactone, IC50 = 48.4 ± 1.25 µM)

Green synthesis of novel spiropyrazoline-indolinones in neutral deep eutectic solvents and DFT studies

Novel spiropyrazoline-indolinones (4a–t) have been synthesized successfully in neutral deep eutectic solvents by reacting 5-Cl/Br-isatin (1a–b) with aromatic ketones (2a–b) and a variety of substituted hydrazines (3a–e) in good to excellent yields. This eco-friendly straightforward synthetic protocol discloses good functional group compatibility. The conventional synthetic approach was compared with the greener route of microwave-assisted synthesis of spiropyrazolines using ethanol. This approach utilized mild reaction conditions which furnished high yields in short reaction time employing one pot two-step multicomponent. All new compounds were structurally confirmed by detailed spectroscopic analysis and density functional theory calculations. This method provides efficient access to spiropyrazole derivatives using biodegradable and green solvent