Identification of potential trypanothione reductase inhibitors among commercially available $$\upbeta $$-carboline derivatives using chemical space,lead-like and drug-like filters,pharmacophore models and molecular docking

American trypanosomiasis or Chagas disease caused by the protozoan Trypanosoma cruzi (T. cruzi) is an important endemic trypanosomiasis in Central and South America. This disease was considered to be a priority in the global plan to combat neglected tropical diseases, 2008–2015, which indicates that there is an urgent need to develop more effective drugs. The development of new chemotherapeutic agents against Chagas disease can be related to an important biochemical feature of T. cruzi: its redox defense system. This system is based on trypanothione (\(N^{1}\),\(N^{8}\)-bis(glutathyonil)spermidine) and trypanothione reductase (TR), which are rather unique to trypanosomes and completely absent in mammalian cells. In this regard, tricyclic compounds have been studied extensively due to their ability to inhibit the T. cruzi TR. However, synthetic derivatives of natural products, such as \(\upbeta \)-carboline derivatives (\(\upbeta \)-CDs), as potential TR inhibitors, has received little attention. This study presents an analysis of the structural and physicochemical properties of commercially available \(\upbeta \)-CDs in relation to compounds tested against T. cruzi in previously reported enzymatic assays and shows that \(\upbeta \)-CDs cover chemical space that has not been considered for the design of TR inhibitors. Moreover, this study presents a ligand-based approach to discover potential TR inhibitors among commercially available \(\upbeta \)-CDs, which could lead to the generation of promising \(\upbeta \)-CD candidates.     

On the quantum CTRW approach

The concept of continuous-time random walk is generalized into the quantum approach using a completely positive map. This approach introduces in a phenomenological way the concept of disorder in the transport problem of a quantum open system. If the waiting-time of the continuous-time renewal approach is exponential we recover a semigroup for a dissipative quantum walk. Two models of non-Markovian evolution have been solved considering different types of waiting-time functions.     

The structural development of linear canonical transforms

Physics of Atomic Nuclei - We consider that the simultaneous development of the theory of linear canonical integral transforms among two quite distinct scientific communities, provides an...     

Ein LIFO Branch and Bound Verfahren zur optimalen Altstoffbehälterallokation

Zusammenfassung In diesem Artikel wird auf ein Problem eingegangen, das sich im Rahmen einer abfallwirtschaftlichen Studie ergab, in der die Durchführbarkeit von Altstoffsammlungen im dichtverbauten Siedlungsgebiet untersucht wurde. Als wichtige Teilaufgabe war dabei eine platzminimale Altstoffbehälterkombination für jede Altstoffart und für jedes Haus des untersuchten Sammelgebietes zu ermitteln, wobei unter anderem die Zugänglichkeit des Behälterraumes für die Sammelmannschaft und dessen topographische Gegebenheiten zu beachten waren. Zur Lösung dieser Aufgabe, deren Formalisierung auf ein ganzzahliges LP führte, wurde ein LIFO Branch and Bound Verfahren entwickelt. Dieses wird an Hand der wesentlichen Bestandteile eines jeden Algorithmus vom Branch and Bound Typ: der Branching Strategie, der Bounding Strategie und der Search Strategie dargestellt. Der Algorithmus wurde in PL/I programmiert und hat seine Leistungsfähigkeit in zahlreichen Programmläufen unter Beweis gestellt.

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Summary In this article a problem is treated which rose in the course of a research into the suitability for reconditioning used materials. This study analyzes the feasibility of scrap collection in densily populated, urban areas. One major aspect was to provide for a space saving combination of containers for every kind of scrap and for each house of the test area, bearing in mind the constraints given by the topographical conditions of the container room and its accessibility to the collection personnel. The formulation of this problem led to an all integer program. To solve this program a LIFO branch and bound algorithm was developed. The algorithm is presented by discussing its branching strategy, its bounding strategy and its search strategy, which constitute the essential parts of each procedure of the branch and bound type. The algorithm was programmed in PL/I and proved its efficiency in numerous runs.

     

Electric quadrupole interaction measurements in YBa2Cu3O x and related compounds

In this work we present Electric Quadrupole Interaction (EQI) measurements, made by Time Differential Perturbed Angular Correlation (TDPAC), on¹¹¹Cd in YBa₂Cu₃O _x and some related compounds. These studies were intended to determine the relationship between the EQI and the actual probe site. The probes were introduced into the materials as a diluted¹¹¹In-complex or via In(¹¹¹In)₂O₃. Our observations indicated that there is no need to suppose the presence of many probe sites in YBa₂Cu₃O _x to explain the experimental results.     

Bifurcation analysis and amplitude equations for viscoelastic convective fluids

Summary The possible bifurcations of a convective instability in viscoelastic fluid are studied. The viscoelastic behaviour is modelized by means of the Oldroyd type fluid whose parameters can be adjusted to suit a large class of polymeric fluids. We analyse in some detail bifurcations of codimension one (stationary or oscillatory convection) and codimension two for such kind of fluids. By a weak nonlinear analysis, the coefficients of the amplitude equations corresponding to the different bifurcations are also determined. It has been found that the nature of the convective solution depends crucially on both the viscoelastic parameters and the constitutive equation used to describe the fluid.     

Structural effects of various modifiers on M−Fe/MgO catalysts (M=Al,Co, K)

Effects of typical modifiers (Al: textural, Co: alloying and K: electronic) have been studied on Fe/MgO catalysts. Addition of Al modified the structure of iron oxide phase; the Co additive was incorporated mainly in bimetallic Fe?Co particles, while the potassium promoter has not exerted observable structural change. The results of Mössbauer studies are correlated with data of catalytic measurements in CO+H₂ reaction.     

Mössbauer spectroscopic study of Prussian Blue from different provenances

Ferric ferrocyanides synthesized from different sources of ferric cations and ferrocyanide anions and those derived from ferrous ferricyanide, ferrous ferrocyanide and ferric ferricyanide have been studied using Mössbauer and XRD techniques. Structural information of the effect of the provenance on the properties of the final compound is obtained. Significant correlations between isomer shift and quadrupole splitting of inner and outer iron cations have been observed.