Shahidine, a novel and highly labile oxazoline from Aegle marmelos: the parent compound of aegeline and related amides

A rare alkaloid, shahidine (1), having an unstable oxazoline core has been isolated as a major constituent from the fresh leaves of Aegle marmelos. It is moisture-sensitive, and found to be the parent compound of aegeline and other amides, however, it is stable in dimethyl sulfoxide. Its structure was established by spectroscopic analysis. Biogenetically, oxazolines may be considered as the precursor of hydroxy amides and oxazoles found in plants. Shahidine (1) showed activity against a few Gram-positive bacteria.     

Synthesis, crystal structure and in vitro antitumor activity of carboxylate bridged dinuclear organotin(IV) complexes

Two novel dinuclear organotin(IV) complexes [n-Bu₂Sn(imda)(H₂O)]₂·Bipy (1) and [n-Bu₂Sn(imda)(H₂O)]₂·Phen (2) [H₂imda = iminodiacetic acid, Bipy = 2,2′-bipyridine and Phen = 1,10-phenanthroline] were synthesised and characterized employing IR, ¹H, ¹³C, ¹¹⁹Sn NMR, and ¹¹⁹Sn Mössbauer spectroscopic and elemental analyses. Single crystal X-ray crystallography of 1 has confirmed that it is a binuclear Sn(IV) species formed via carboxylate bridges where each metal adopted a seven coordinate distorted pentagonal bipyramidal geometry. The iminodiacetate dianion (imda²⁻) acts as a potential tridentate [N,O,O] carboxylate bridging ligand. The packing revealed that the additional α-diimine (Bipy or Phen) does not coordinate to metal ion. However, its presence in the crystal lattice as spacer helps for the formation of a supramolecular framework by bringing the two binuclear species close enough through extensive H-bonding. The in vitro cytotoxicity of compounds 1 and 2 indicate better results than cisplatin against three tumor cell lines investigated.     

Evolving timetabling heuristics using a grammar-based genetic programming hyper-heuristic framework

This paper introduces a Grammar-based Genetic Programming Hyper-Heuristic framework (GPHH) for evolving constructive heuristics for timetabling. In this application GP is used as an online learning method which evolves heuristics while solving the problem. In other words, the system keeps on evolving heuristics for a problem instance until a good solution is found. The framework is tested on some of the most widely used benchmarks in the field of exam timetabling and compared with the best state-of-the-art approaches. Results show that the framework is very competitive with other constructive techniques, and did outperform other hyper-heuristic frameworks on many occasions.     

A Coordinate Reduction Technique for Dynamic Analysis of Spatial Substructures with Large Angular Rotations∗

A substructuring technique is presented for transient dynamic analysis of systems composed of interconnected rigid and elastic bodies that undergo large angular displacements. Displacement of elastic bodies is represented by superposition of local linear elastic deformation on large displacement of body reference coordinate systems. Elastic bodies are thus represented by combined sets of reference and local elastic generalized coordinates. Modal analysis and substructuring of individual elastic components allow for elimination of insignificant modes. Equations of motion and constraint are formulated in terms of mixed sets of modal and reference generalized coordinates. Planar and spatial linkages with flexible elements are presented to illustrate use of the method developed.     

Physiological Flow of Jeffrey Six Constant Fluid Model due to Ciliary Motion

The main purpose of this article is to present a mathematical model of ciliary motion in an annulus. In this analysis, the peristaltic motion of non-Newtonian Jeffrey six constant fluid is observed in an annulus with ciliated tips in the presence of heat and mass transfer. The effects of viscous dissipation are also considered. The flow equations of non-Newtonian fluid for the two-dimensional tube in cylindrical coordinates are simplified using the low Reynolds number and long wave-length approximations. The main equations for Jeffrey six constant fluid are considered in cylindrical coordinates system. The resulting nonlinear problem is solved using the regular perturbation technique in terms of a variant of small dimensionless parameter α. The results of the solutions for velocity, temperature and concentration field are presented graphically. B_k is Brinkman number, ST is soret number, and SH is the Schmidth number. Outcome for the longitudinal velocity, pressure rise, pressure gradient and stream lines are represented through graphs. In the history, the viscous-dissipation effect is usually represented by the Brinkman number.     

Synthesis of tapioca cellulose-based poly(hydroxamic acid) ligand for heavy metals removal from water

A graft copolymerization was performed using free radical initiating process to prepare the poly(methyl acrylate) grafted copolymer from the tapioca cellulose. The desired material is poly(hydroxamic acid) ligand, which is synthesized from poly(methyl acrylate) grafted cellulose using hydroximation reaction. The tapioca cellulose, grafted cellulose and poly(hydroxamic acid) ligand were characterized by Infrared Spectroscopy and Field Emission Scanning Electron Microscope. The adsorption capacity with copper was found to be good, 210 mg g^?1 with a faster adsorption rate (t_1/2 = 10.5 min). The adsorption capacities for other heavy metal ions were also found to be strong such as Fe³⁺, Cr³⁺, Co³⁺ and Ni²⁺ were 191, 182, 202 and 173 mg g^?1, respectively at pH 6. To predict the adsorption behavior, the heavy metal ions sorption onto ligand were well-fitted with the Langmuir isotherm model (R² > 0.99), which suggest that the cellulose-based adsorbent i.e., poly(hydroxamic acid) ligand surface is homogenous and monolayer. The reusability was checked by the sorption/desorption process for six cycles and the sorption and extraction efficiency in each cycle was determined. This new adsorbent can be reused in many cycles without any significant loss in its original removal performances.     

Study of pediatric brain development using magnetic resonance imaging of anisotropic diffusion

The properties of water diffusion in human brain tissue can be characterized by diffusion tensors computed from diffusion weighted magnetic resonance images. Since these properties are strongly determined by the structural and geometrical characteristics of the tissue, the maturation process of white matter and gray matter tissue can be expected to be reflected in these images and derived tensor quantities. The purpose of this work was therefore to study the development of pediatric brain in terms of changes occurring in the observed diffusion behavior. Echo planar diffusion tensor imaging was performed on 22 (10 females and 12 males) full term newborn and infant patients, diagnosed in retrospect as neurologically healthy. The subjects were subdivided in three age categories. A number of quantities based on the diffusion images were calculated for each tissue type and age category, and the ability of these quantities to provide sensitive and consistent information about the tissue differences and evolution was evaluated. The results clearly illustrate that the rotationally invariant quantities (e.g., the highest diffusivity, anisotropy ratio and volume ratio) are superior to the rotationally variant ones (e.g., ADCs measured along the three axes of the magnet) often used in the clinic. On the basis of the anisotropy ratio and the volume ratio indices, a correlation between the white matter maturation and the evolution of the diffusion anisotropy could be established. The same quantities did not exhibit any age dependence for the gray matter tissues.     

Activation of phosphorus by group 14 elements in low oxidation states

The activation of phosphorus remains a popular and competitive area of research driven by the dual goals of finding ways to avoid the environmentally questionable P-Cl compounds applied in many industrial processes and the target of catalytic functionalization of P(4). In recent years the activation, degradation, fragmentation, and functionalization of white phosphorus by compounds with heavier main group elements have become a fertile area of research. The isolation of various carbenes and functionalized silylenes has prompted chemists to investigate their reactions with white phosphorus. The most intriguing fact in these reactions is the subtle change in the substituents may afford strikingly different compounds. For example, from the reaction of P(4) with PhC(NtBu)(2)SiCl a cyclic Si(2)P(2) derivative is obtained, whereas the analogous reaction with PhC(NtBu)(2)SiN(SiMe(3))(2) resulted in an acyclic Si(2)P(4) framework. Similar phenomena have also been observed in the carbene mediated P(4) activation. Apart from these, a new entry point into phosphorus chemistry is the gentle activation of P(4) by an alkyne analogue of tin. In this feature article we have covered the activation of phosphorus by compounds with low valent group 14 elements with special concern to the recent developments in this topic.     

Implicit and explicit integration in the solution of the absolute nodal coordinate differential/algebraic equations

This investigation is concerned with the use of an implicit integration method with adjustable numerical damping properties in the simulation of flexible multibody systems. The flexible bodies in the system are modeled using the finite element absolute nodal coordinate formulation (ANCF), which can be used in the simulation of large deformations and rotations of flexible bodies. This formulation, when used with the general continuum mechanics theory, leads to displacement modes, such as Poisson modes, that couple the cross section deformations, and bending and extension of structural elements such as beams. While these modes can be significant in the case of large deformations, and they have no significant effect on the CPU time for very flexible bodies; in the case of thin and stiff structures, the ANCF coupled deformation modes can be associated with very high frequencies that can be a source of numerical problems when explicit integration methods are used. The implicit integration method used in this investigation is the Hilber–Hughes–Taylor method applied in the context of Index 3 differential-algebraic equations (HHT-I3). The results obtained using this integration method are compared with the results obtained using an explicit Adams-predictor-corrector method, which has no adjustable numerical damping. Numerical examples that include bodies with different degrees of flexibility are solved in order to examine the performance of the HHT-I3 implicit integration method when the finite element absolute nodal coordinate formulation is used. The results obtained in this study show that for very flexible structures there is no significant difference in accuracy and CPU time between the solutions obtained using the implicit and explicit integrators. As the stiffness increases, the effect of some ANCF coupled deformation modes becomes more significant, leading to a stiff system of equations. The resulting high frequencies are filtered out when the HHT-I3 integrator is used due to its numerical damping properties. The results of this study also show that the CPU time associated with the HHT-I3 integrator does not change significantly when the stiffness of the bodies increases, while in the case of the explicit Adams method the CPU time increases exponentially. The fundamental differences between the solution procedures used with the implicit and explicit integrations are also discussed in this paper.     

Integration of B-spline geometry and ANCF finite element analysis

The goal of this investigation is to introduce a new computer procedure for the integration of B-spline geometry and the absolute nodal coordinate formulation (ANCF) finite element analysis. The procedure is based on developing a linear transformation that can be used to transform systematically the B-spline representation to an ANCF finite element mesh preserving the same geometry and the same degree of continuity. Such a linear transformation that relates the B-spline control points and the finite element position and gradient coordinates will facilitate the integration of computer aided design and analysis (ICADA). While ANCF finite elements automatically ensure the continuity of the position and gradient vectors at the nodal points, the B-spline representation allows for imposing a higher degree of continuity by decreasing the knot multiplicity. As shown in this investigation, a higher degree of continuity can be systematically achieved using ANCF finite elements by imposing linear algebraic constraint equations that can be used to eliminate nodal variables. The analysis presented in this study shows that continuity of the curvature vector and its derivative which corresponds in the cubic B-spline representation to zero knot multiplicity can be systematically achieved using ANCF finite elements. In this special case, as the knot multiplicity reduces to zero, the recurrence B-spline formula causes two segments to automatically blend together forming one cubic segment defined on a larger domain. Similarly in this special case, the algebraic constraint equations required for the C ³ continuity convert two ANCF cubic finite elements to one finite element, demonstrating the strong relationship between the B-spline representation and the ANCF finite element representation. For the same order of interpolation, higher degree of continuity at the finite element interface can lead to a coarser mesh and to a lower dimensional model. Using the B-spline/ANCF finite element transformation developed in this paper, the equations of motion of a finite element mesh that represents exactly the B-spline geometry can be developed. Because of the linearity of the transformation developed in this investigation, all the ANCF finite element desirable features are preserved; including the constant mass matrix that can be used to develop an optimum sparse matrix structure of the nonlinear multibody system dynamic equations.