Design and synthesis of novel 1,3,4-oxadiazole based azaspirocycles catalyzed by NaI under mild condition and evaluated their antidiabetic and antibacterial activities

A modest, efficient, and mild synthetic procedure has been developed for the synthesis of novel series of 1,3,4-oxadiazole containing azaspirocycles derivatives. The reaction of 1,3,4-oxadiazole derivative with diverse azaspiro compounds under room temperature condition with helps of sodium iodide catalyst and polar aprotic solvent. Numerous compensations of this strategy embrace less time required, yield increment, consumption of all reactants, and mild condition. All synthesized compounds evaluated for in vitro antidiabetic and antibacterial screening. Among them some compounds show significant biological response.     

Microwave-Assisted Graft Copolymerization of Cellulosic Fibers for Removal of Heavy Metal Ions from Aqueous Solution

Functional materials obtained from cellulosic biofibers have gained attention due to the growing demand for them in the field of wastewater remediation. In view of the technological significance of functionalized cellulosic biofibers in wastewater treatment, the present study is a green approach to functionalized cellulosic fibers through graft copolymerization under microwave irradiation. The grafted cellulosic polymers were subsequently subjected to heavy metal ion adsorption studies in order to assess their application in wastewater remediation. The effects of pH, contact time, temperature, and metal ion concentration were studied in batchwise adsorption experiments. The Langmuir, Freundlich, and Tempkin models were used to show the adsorption isotherms. The maximum monolayer capacities, q _m. calculated using the Langmuir isotherm for Zn²⁺, Cd²⁺, and Pb²⁺ were found to be 37.79, 69.68, and 96.81 mg/g respectively. The thermodynamic parameter ΔH° and ΔG° values for metal ion adsorption on functionalized cellulosic fibers showed that adsorption process was spontaneous as well as exothermic in nature.     

Molecular Insights into the Antistress Potentials of Brazilian Green Propolis Extract and Its Constituent Artepillin C

Propolis, also known as bee-glue, is a resinous substance produced by honeybees from materials collected from plants they visit. It contains mixtures of wax and bee enzymes and is used by bees as a building material in their hives and by humans for different purposes in traditional healthcare practices. Although the composition of propolis has been shown to depend on its geographic location, climatic zone, and local flora; two largely studied types of propolis: (i) New Zealand and (ii) Brazilian green propolis have been shown to possess Caffeic Acid Phenethyl Ester (CAPE) and Artepillin C (ARC) as the main bioactive constituents, respectively. We have earlier reported that CAPE and ARC possess anticancer activities, mediated by abrogation of mortalin-p53 complex and reactivation of p53 tumor suppressor function. Like CAPE, Artepillin C (ARC) and the supercritical extract of green propolis (GPSE) showed potent anticancer activity. In this study, we recruited low doses of GPSE and ARC (that did not affect either cancer cell proliferation or migration) to investigate their antistress potential using in vitro cell based assays. We report that both GPSE and ARC have the capability to disaggregate metal- and heat-induced aggregated proteins. Metal-induced aggregation of GFP was reduced by fourfold in GPSE- as well as ARC-treated cells. Similarly, whereas heat-induced misfolding of luciferase protein showed 80% loss of activity, the cells treated with either GPSE or ARC showed 60–80% recovery. Furthermore, we demonstrate their pro-hypoxia (marked by the upregulation of HIF-1α) and neuro-differentiation (marked by differentiation morphology and upregulation of expression of GFAP, β-tubulin III, and MAP2). Both GPSE and ARC also offered significant protection against oxidative stress and, hence, may be useful in the treatment of old age-related brain pathologies.     

Artificial neural system modeling of Monte Carlo simulations of polymers

In this work, a neural network was used to learn features in potential energy surfaces and relate those features to conformational properties of a series of polymers. Specifically, we modeled Monte Carlo simulations of 20 polymers in which we calculated the characteristic ratio and the temperature coefficient of the characteristic ratio for each polymer. We first created 20 rotational potential energy surfaces using MNDO procedures and then used these energy surfaces to produce 10000 chains, each chain 100 bonds long. From these results we calculated the mean-square end-to-end distance, the characteristic ratio and its corresponding temperature coefficient. A neural network was then used to model the results of these Monte Carlo calculations. We found that artificial neural network simulations were highly accurate in predicting the outcome of the Monte Carlo calculations for polymers for which it was not trained. The overall average error for prediction of the characteristic ratio was 4,82%, and the overall average error for prediction of the temperature coefficient was 0,89%.     

QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA,CoMSIA and HQSAR

Quantitative structure–activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 molecules yielded the best model with a CoMFA cross validation value q² of 0.667 and a Pearson correlation coefficient r² of 0.976; a CoMSIA q² value of 0.616 and r² value of 0.985; and a HQSAR q² value of 0.652 and r² value of 0.917. A second model incorporating 34 molecules aligned using the benzene substructure yielded an acceptable CoMFA model with q² value of 0.5 and r² value of 0.991. Depending on the core structure of the molecule under consideration, new CYP1A2 inhibitors will be designed based on the results from these models.     

Synthesis and Structural Proof of a Potent 5-Lipoxygenase Inhibitor

Abstract  

5-Lipoxygenase inhibitor 3-O-acetyl-9,11-dehydro-β-boswellic acid was detected in the extract of Boswellia serrata gum resulting from unstable 11-hydroxy precursor. It was reported more potent than other Boswellic acids in its inhibition of 5-Lipoxygenase. Here, we report the method of conversion of 3-acetoxy-β-boswellic acid to 3-O-acetyl-9,11-dehydro-β-boswellic acid, and the crystal structure of later. This compound crystallizes in orthorhombic space group P2₁2₁2₁ with cell parameters of a = 12.726(1) ?, b = 16.597(1) ?, c = 27.332(2) ?, α = β = γ = 90°, V = 5772.7(5) ?³, D _c = 1.143 Mg/m³, and Z = 8. The X-ray structure investigation indicates that the rings A, B, D and E are exhibit chair and the ring C adopts a distorted half chair conformation. The conformational difference of the two structures in the arrangement is due to crystal packing of 3-O-acetyl-9,11-dehydro-β-boswellic acid. The molecular packing is stabilized by C–H···O and O–H···O types of hydrogen bonding interactions.     

Structural Conformation of a Novel Piperidine-4-One Derivative: 1-Acryloyl-3-Methyl-2,6-Dip-Tolylpiperidine-4-One

Abstract  

The novel 3-methyl-2,6-dip-toylpiperidine-4-one was acylated by 3-chloropropanoychloride and subjected for dehydrohalogenation. The synthesized compound was characterized by spectroscopic techniques and finally confirmed by X-ray diffraction studies. The molecule crystallizes in the monoclinic crystal class in the space group C ₂/c with cell parameters a = 18.538(2) ?, b = 9.9050(1) ?, c = 22.954(2) ?, β = 94.486(8)° and Z = 8. The piperidine ring adopts a twist boat conformation.     

Mass spring lattice modeling of the scanning laser source technique

The scanning laser source (SLS) technique is a promising new laser ultrasonic tool for the detection of small surface-breaking defects. The SLS approach is based on monitoring the changes in laser generated ultrasound as a laser source is scanned over a defect. Changes in amplitude and frequency content have been observed for ultrasound generated by the laser over uniform and defective areas. In this paper, the SLS technique is simulated numerically using the mass spring lattice model. Thermoelastic laser generation of ultrasound in an elastic material is modeled using a shear dipole distribution. The spatial and temporal energy distribution profiles of typical pulsed laser sources are used to model the laser source. The amplitude and spectral variations in the laser generated ultrasound as the SLS scans over a large aluminum block containing a small surface-breaking crack are observed. The experimentally observed SLS amplitude and spectral signatures are shown to be captured very well by the model. In addition, the possibility of utilizing the SLS technique to size surface-breaking cracks that are sub-wavelength in depth is explored.     

Solid-fluid transition in a granular shear flow

The rheology of a granular shear flow is studied in a quasi-2D rotating cylinder. Measurements are carried out near the midpoint along the length of the surface flowing layer where the flow is steady and nonaccelerating. Streakline photography and image analysis are used to obtain particle velocities and positions. Different particle sizes and rotational speeds are considered. We find a sharp transition in the apparent viscosity (eta) variation with rms velocity (u). Below the transition depth we find that the rms velocity decreases with depth and eta proportional to u(-1.5) for all the different cases studied. The material approaches an amorphous solidlike state deep in the layer. The velocity distribution is Maxwellian above the transition point and a Poisson velocity distribution is obtained deep in the layer. The results indicate a sharp transition from a fluid to a fluid + solid state with decreasing rms velocity.     

Artifacts in T(1rho)-weighted imaging: correction with a self-compensating spin-locking pulse

Significant artifacts arise in T(1rho)-weighted imaging when nutation angles suffer small deviations from their expected values. These artifacts vary with spin-locking time and amplitude, severely limiting attempts to perform quantitative imaging or measurement of T(1rho) relaxation times. A theoretical model explaining the origin of these artifacts is presented in the context of a T(1rho)-prepared fast spin-echo imaging sequence. Experimentally obtained artifacts are compared to those predicted by theory and related to B(1) inhomogeneity. Finally, a "self-compensating" spin-locking preparatory pulse cluster is presented, in which the second half of the spin-locking pulse is phase-shifted by 180 degrees. Use of this pulse sequence maintains relatively uniform signal intensity despite large variations in flip angle, greatly reducing artifacts in T(1rho)-weighted imaging.