Integrated 3D-QSAR,molecular docking,and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors

Alzheimer’s disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q² = 0.604, R² = 0.863, r_ext² = 0.701) and comparative molecular similarity indices analysis (CoMSIA) (Q² = 0.606, R² = 0.854, r_ext² = 0.647). The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound. The selected compounds were further subjected to 20 ns molecular dynamics (MD) simulations to study the comparative conformation dynamics of the protein after ligand binding, revealing promising results for the designed molecule. Therefore, this study could provide worthy guidance for further experimental analysis of highly effective acetylcholinesterase inhibitors.     

Translation surfaces in the 3-dimensional space satisfying Δ III r i = μ i r i

In this paper we study the translation surfaces in the 3-dimensional Euclidean and Lorentz-Minkowski space under the condition ${\Delta ^{III}r_{i} = \mu _{i}r_{i},\mu _{i} \in \mathbb{R}}$ , where Δ ^III denotes the Laplacian of the surface with respect to the third fundamental form III. We show that in both spaces a translation surface satisfying the preceding relation is a surface of Scherk.     

Porous Polysaccharide‐Based Scaffolds for Human Endothelial Progenitor Cells

Human ECFCs contribute to vascular repair. For this reason, they are considered as valuable cell therapy products in ischemic diseases. Porous scaffolds are prepared that are composed of natural polysaccharides, pullulan and dextran, by chemical crosslinking without use of organic solvents. These porous scaffolds, which have pores with an average size of 42 µm and a porosity of 21%, preserve the viability and the proliferation of cord‐blood ECFCs. After 7 d of culture in porous scaffolds, ECFCs express endothelial markers (CD31 and vWf) and maintain endothelial functions. The cultured cells can be easily retrieved by enzymatic degradation of the porous scaffolds. In vitro results suggest that the porous scaffold could allow cell delivery of ECFCs for treatment of vascular diseases.

     

Pediatric primary and metastatic neuroblastoma: MRI findings: pictorial review

Magnetic resonance imaging (MRI) has become one of the most valuable modalities for initial and follow-up imaging of suspected or known neuroblastoma (NBL) owing to its excellent inherent contrast, lack of ionizing radiation and multiplanar imaging capability. Importantly, NBL has a variable appearance on different imaging modalities, and this is particularly pertinent to MRI. MRI is a cornerstone for management of NBL, providing essential information at initial presentation regarding diagnosis, staging, resectability and relation to vital structures. It can also define the extent of residual disease after surgical resection or assess the efficacy of treatment. Follow-up MRI is frequently performed to ensure sustained complete remission or to monitor known residual disease. This pictorial review article aims to provide the reader with a concise, yet comprehensive, collection of MR images of primary and metastatic NBL lesions with relevant correlation with other imaging modalities.     

A Novel Method for Inhalation Control of Workplace Anthropogenic Pollutant Particles

This in vitro study investigated electrically charging effect on the deposition of inhaled workplace anthropogenic pollutant particles (APP) in a hollow throat cast model. Many occupational lung diseases are associated with exposure to workplace dust particles and other pollutants. Since the human throat is an effective filter, this study devised a novel idea of charging particles, and studying their deposition in the throat. Simulated workplace aerosol particles were generated from a commercially available nebulizer, and charged by a corona charger. Charged and uncharged particles were allowed to pass through a polyester resin cast of cadaver based throat, a replicate of a human oropharyngeal region. The aerosol particles' size and charge distribution were characterized by an Electronic Single Particle Aerodynamic Relaxation Time (ESPART) analyzer before and after passing the throat cast. The ESPART operates on the principle of Laser Doppler Velocimetry to measure simultaneously aerodynamic diameter and electrostatic charge on a single particle basis and in real time. The study results revealed that electrically charging increased agglomeration of smaller particles and increased deposition. Deposition of charged particles increased with increasing particle size which can be explained as the effect of inertial impaction.     

A new megastigmane glycoside, phoenixoside A, from Phoenix dactylifera

A new megastigmane glycoside, phoenixoside A (1), has been isolated from the n-butanol--soluble fraction of seeds of Phoenix dactylifera. The structure was characterized as (6S,7Z,9R)-hydroxy-3-oxo-ionol-9-O-beta-D-glucopyranosyl-(1" --> 6')-beta-D-glucopyranoside on the basis of 1D and 2D NMR spectroscopy, high-resolution mass spectrometry, and CD spectroscopy.     

A flux-limiter method for dam-break flows over erodible sediment beds

Finite volume methods for dam-break flows over erodible sediment beds require a monotone numerical flux. In the present study we present a new flux-limiter scheme based on the Lax–Wendroff method coupled with a non-homogeneous Riemann solver and a flux limiter function. The non-homogeneous Riemann solver consists of a predictor stage for the discretization of gradient terms and a corrector stage for the treatment of source terms. The proposed method satisfy the conservation property such that the discretization of the flux gradients and the source terms are well-balanced in the numerical solution of suspended sediment models. The flux-limiter method provides accurate results avoiding numerical oscillations and numerical dissipation in the approximated solutions. Several standard test examples are considered to verify the performance and the accuracy of the proposed method.     

A tutorial on the deterministic Impulse Control Maximum Principle: Necessary and sufficient optimality conditions

This paper considers a class of optimal control problems that allows jumps in the state variable. We present the necessary optimality conditions of the Impulse Control Maximum Principle based on the current value formulation. By reviewing the existing impulse control models in the literature, we point out that meaningful problems do not satisfy the sufficiency conditions. In particular, such problems either have a concave cost function, contain a fixed cost, or have a control-state interaction, which have in common that they each violate the concavity hypotheses used in the sufficiency theorem. The implication is that the corresponding problem in principle has multiple solutions that satisfy the necessary optimality conditions. Moreover, we argue that problems with fixed cost do not satisfy the conditions under which the necessary optimality conditions can be applied. However, we design a transformation, which ensures that the application of the Impulse Control Maximum Principle still provides the optimal solution. Finally, we show for the first time that for some existing models in the literature no optimal solution exists.     

Fluorescent Studies of Salicylaldehyde and Other Related Carbonyl Compounds for the Selective and Sensitive Detection of Zinc(II) Ions in Aqueous Solution

Salicylaldehyde was found to have a high selectivity for zinc ions with simultaneous enhancement of fluorescence in aqueous buffer solution at optimum pH 8.5. The stoichiometry of the complex was determined to be 1:1 with a K(a) value of 3.4 × 10(4) M(-1) at 298 K. The fluorescence of the complex is not affected by common anions and Zn(2+) binds preferentially to salicylaldehyde in the presence of alkali, alkaline earth and heavy metal cations (Hg(2+), Cd(2+), Cr(3+) and Ni(2+)). This property is not observed with related phenolic compounds bearing a carbonyl group such as esters, amides, carboxylic acids and ketones.