Development of bis-thiobarbiturates as successful urease inhibitors and their molecular modeling studies

Bis-thiobarbiturate derivatives 1–15 have been synthesized, characterized by1 HNMR and EI-MS and screened for urease inhibition. All compounds showed various degree of urease inhibitory activity with IC_(50) values ranging 7.45 0.12 74.24 0.81 mmol/L while the standard thiourea behaved normally(IC_(50) = 21.10 0.12). Compounds 1(IC_(50) = 7.45 0.12 μmol/L), 9(IC_(50) = 18.17 1.03 μmol/L) and 13(IC_(50) = 8.61 0.45 μmol/L) showed excellent urease inhibitory activity in the series. Molecular modeling studies were performed to understand the binding site with the bimetallic nickel center of the enzyme.Structure-activity relationship has also been established for these compounds. This study identified bisthiobarbiturate as a novel class of urease inhibitors.     

Handiski simulator performance under PSO-based washout and control parameters optimization

Nonlinear Dynamics - The transfer of advanced technology to the person with a disability who wishes to practice a sporting activity is gaining momentum in the science/engineering world. This paper...     

Occurrence of Staggering and Identical Energies in Ground State Rotational Bands in Some Actinide Isotopes within Two-Parameter Rotational Model

Physics of Atomic Nuclei - The excitation energies of positive parity ground state bands in $${}^{230,232}$$ Th, $${}^{234,236,238}$$ U and $${}^{236,238}$$ Pu actinide nuclei suggest that they...     

Crystal structure, thermal analysis, and IR spectrometric investigation of 1,2-diammonium-2-methyl propane sulfate monohydrate

Chemical preparation, X-ray single crystal, thermal analysis, and IR spectrometric investigation of C₄H₁₄N₂SO₄·H₂O (denoted DAMPS) are described. DAMPS crystallizes in the orthorhombic system with P2₁2₁2₁ space group, a = 9.2726(4) Å, b = 9.5227(2) Å, c = 10.3807(4) Å, V = 916.62(6) ų, and Z = 4. The DAMPS structure is built up from inorganic chains parallel to the b axis and linked via Ow–H···O hydrogen bonds. These chains are interconnected by organic groups so as to build a three-dimensional arrangement.     

Synthesis of Glux based polymers for removal of benzene derivatives and pesticides from water

In this study, biomass‐derived Glux was used as a monomer in the polymerization of a novel semi‐aromatic polyethersulfone and polyester. The characterization of the synthesized polymers was carried out by means of MALDI‐TOF and NMR spectroscopy, differential scanning calorimetry, and thermogravimetric analysis. These two polymers were tested as sorbent phases of two families of pollutants (benzene derivatives and pesticides) in water. The analysis of the target hydrophilic pollutants was successfully achieved using high performance liquid chromatography meanwhile gas chromatography was applied for the detection of the hydrophobic pollutants. The adsorption data demonstrate that the novel polyethersulfone based on Glux can effectively remove the studied organic pollutants (polar and non polar, 90% to 100%) at environmental concentration (tested concentration: 1 mg L^?1) simultaneously when present in mixtures.     

One-step Synthesis of PCL-Urethane Networks using a Crosslinking/de-crosslinking Agent

Thermally reversible cross-linked polycaprolactone-urethane (PCL-U) was prepared in one-step procedure. The PCL-U networks were synthesized from a di-isocyanate (4,4′-methylene bis(cyclohexylisocyanate) (HMDI) and hydroxyl bearing macromers and monomers: hydroxy-terminated PCL, glycerol and a di-alcohol Diels-Alder (DA) adduct. This adduct was used to introduce both diene and dienophile functions in the structure and also to protect the maleimide functions from polymerization. The thermoresponsive behavior of the material was characterized by commonly used methods such as solubility tests at different temperatures and differential scanning calorimetry analyses to highlight rDA reactions and also by rheological analysis. The effects of the cooling rate, the molar mass of polycaprolactone as well as the molar ratio [di-Isocyanate]/[PCL-diol] on the cross-linking/de-cross-linking temperatures were also analyzed. The reversible networks obtained have a self-healing behavior.     

Hardware acceleration of image recognition through a visual cortex model

Recent findings in neuroscience have led to the development of several new models describing the processes in the neocortex. These models excel at cognitive applications such as image analysis and movement control. This paper presents a hardware architecture to speed up image content recognition through a recently proposed model of the visual cortex. The system is based on a set of parallel computation nodes implemented in an FPGA. The design was optimized for hardware by reducing the data storage requirements, and removing the need for multiplies and divides. The reconfigurable logic hardware implementation running at 121 MHz provided a speedup of 148 times over a 2 GHz AMD Opteron processor. The results indicate the feasibility of specialized hardware to accelerate larger biological scale implementations of the model.     

Structure-Based Discovery and Bioactivity Evaluation of Novel Aurora-A Kinase Inhibitors as Anticancer Agents via Docking-Based Comparative Intermolecular Contacts Analysis (dbCICA)

Aurora-A kinase plays a central role in mitosis, where aberrant activation contributes to cancer by promoting cell cycle progression, genomic instability, epithelial-mesenchymal transition, and cancer stemness. Aurora-A kinase inhibitors have shown encouraging results in clinical trials but have not gained Food and Drug Administration (FDA) approval. An innovative computational workflow named Docking-based Comparative Intermolecular Contacts Analysis (dbCICA) was applied—aiming to identify novel Aurora-A kinase inhibitors—using seventy-nine reported Aurora-A kinase inhibitors to specify the best possible docking settings needed to fit into the active-site binding pocket of Aurora-A kinase crystal structure, in a process that only potent ligands contact critical binding-site spots, distinct from those occupied by less-active ligands. Optimal dbCICA models were transformed into two corresponding pharmacophores. The optimal one, in capturing active hits and discarding inactive ones, validated by receiver operating characteristic analysis, was used as a virtual in-silico search query for screening new molecules from the National Cancer Institute database. A fluorescence resonance energy transfer (FRET)-based assay was used to assess the activity of captured molecules and five promising Aurora-A kinase inhibitors were identified. The activity was next validated using a cell culture anti-proliferative assay (MTT) and revealed a most potent lead 85(NCI 14040) molecule after 72 h of incubation, scoring IC₅₀ values of 3.5–11.0 μM against PANC1 (pancreas), PC-3 (prostate), T-47D and MDA-MB-231 (breast)cancer cells, and showing favorable safety profiles (27.5 μM IC₅₀ on fibroblasts). Our results provide new clues for further development of Aurora-A kinase inhibitors as anticancer molecules.     

Dynamics and bifurcations of a map of homographic Ricker type

Nonlinear Dynamics - Based on the post-inhibitory rebound (PIR) spike induced by inhibitory current pulse, in the present paper, a novel counterintuitive phenomenon that the inhibitory autapse with...