Nonsimple isotropic incompressible linear fluids surrounding one-dimensional structures

We introduce a model of fluid which has four main features: it readily emerges by a general continuum mechanical framework; it is a generalization maintaining most of the physical features of incompressible Newtonian fluids; it can model adherence interactions with one-dimensional structures surrounded by the fluid; the associated initial boundary-value problem is well-posed on three-dimensional domains.     

Cellular neural networks as a general massively parallel computational paradigm

In this paper is presented the use of the discrete-time cellular neural network (DTCNN) paradigm to develop algorithms devised for general-purpose massively parallel processing (MPP) systems. This paradigm is defined in discrete N-dimensional spaces (lattices) and is characterized by the locality of the direct information transmission between the space points (cells) and by continuous values of data and parameters; the DTCNN paradigm is thus able to express most of the typical MPP applications. A general version of a DTCNN has been implemented and optimized for three MPP architectures, namely the Connection Machines CM-2 and CM-5 and the Cray T3D. The comparison between the three machine performances with those achieved by a standard SPARC-20 workstation shows that, particularly with large lattices, the speed-up allowed in the computational times is significant and the range of solvable problem sizes is widely extended.     

Diagnostic Accuracy of CT Texture Analysis in Adrenal Masses: A Systematic Review

Adrenal incidentalomas (AIs) are incidentally discovered adrenal neoplasms. Overt endocrine secretion (glucocorticoids, mineralocorticoids, and catecholamines) and malignancy (primary or metastatic disease) are assessed at baseline evaluation. Size, lipid content, and washout characterise benign AIs (respectively, <4 cm, <10 Hounsfield unit, and rapid release); nonetheless, 30% of adrenal lesions are not correctly indicated. Recently, image-based texture analysis from computed tomography (CT) may be useful to assess the behaviour of indeterminate adrenal lesions. We performed a systematic review to provide the state-of-the-art of texture analysis in patients with AI. We considered 9 papers (from 70 selected), with a median of 125 patients (range 20–356). Histological confirmation was the most used criteria to differentiate benign from the malignant adrenal mass. Unenhanced or contrast-enhanced data were available in all papers; TexRAD and PyRadiomics were the most used software. Four papers analysed the whole volume, and five considered a region of interest. Different texture features were reported, considering first- and second-order statistics. The pooled median area under the ROC curve in all studies was 0.85, depicting a high diagnostic accuracy, up to 93% in differentiating adrenal adenoma from adrenocortical carcinomas. Despite heterogeneous methodology, texture analysis is a promising diagnostic tool in the first assessment of patients with adrenal lesions.     

A 2D topology optimisation algorithm in NURBS framework with geometric constraints

In this paper, the solid isotropic material with penalisation (SIMP) method for topology optimisation of 2D problems is reformulated in the non-uniform rational BSpline (NURBS) framework. This choice implies several advantages, such as the definition of an implicit filter zone and the possibility for the designer to get a geometric entity at the end of the optimisation process. Therefore, important facilities are provided in CAD postprocessing phases in order to retrieve a consistent and well connected final topology. The effect of the main NURBS parameters (degrees, control points, weights and knot-vector components) on the final optimum topology is investigated. Classic geometric constraints, as the minimum and maximum member size, have been integrated and reformulated according to the NURBS formalism. Furthermore, a new constraint on the local curvature radius has been developed thanks to the NURBS formalism and properties. The effectiveness and the robustness of the proposed method are tested and proven through some benchmarks taken from literature and the results are compared with those provided by the classical SIMP approach.     

Chemical characterisation of Thymus populations belonging from Southern Italy

The genus Thymus L. consists of many species of herbaceous perennials and sub-shrubs. A chemical characterisation of a collection of Thymus spp. originated from regions of Southern Italy was performed using GC and GC/MS. The accessions were collected from various natural habitats of the Basilicata and Puglia Regions and transferred into a new uniform environment. The study showed that amongst the 22 components of the oils the most recurrent ones were geraniol, thymol and α-terpinene followed by linalool, citral and trans-caryophillene. Cluster analysis led to the identification of two chemotypes: geraniol and thymol/α-terpinene; only a biotype remained separate from all others, probably because of its high content linalool (58%).     

Design and Discovery of Plasmepsin II Inhibitors Using an Automated Workflow on Large‐Scale Grids

Novel and potent inhibitors of Plasmodium falciparum plasmepsin II were identified by post‐processing the results of a docking screening with BEAR, a recently reported procedure for the refinement and rescoring of docked ligands in virtual screening. FRET substrate degradation assays performed on the 30 most promising compounds resulted in 26 inhibitors with IC₅₀ values ranging from 4.3 nM to 1.8 μM .

     

2-Phenyloxazole-4-carboxamide as a Scaffold for Selective Inhibition of Human Monoamine Oxidase B

A series of 2-phenyloxazoles bearing an amide group at position 4 were designed and synthesized for evaluation as potential inhibitors of human recombinant monoamine oxidases (hrMAOs). Results of kinetics experiments demonstrated that all compounds behave as competitive MAO inhibitors, with good selectivity toward the MAO-B isoform. The most potent and selective derivatives are characterized by inhibition constant (K_i) values in the sub-micromolar range and a good selectivity index (K_{i MAO-A}/K_{i MAO-B}>50). Some derivatives were also found to be able to inhibit MAO activity in nerve growth factor (NGF)-differentiated PC12 cells, taken as a model of neuronal cells. In particular, 2-(2-hydroxyphenyl)-N-phenyloxazole-4-carboxamide (compound 4 a ) may be a promising new scaffold, exerting the highest selectivity and inhibitory effect toward MAOs in NGF-differentiated PC12 cell lysates, without compromising cell viability. Molecular docking analysis allowed a rationalization of the experimentally observed binding affinity and selectivity.     

Developing pyrrole-derived antimycobacterial agents: a rational lead optimization approach

Tuberculosis (TB) represents a never-ending challenge toward which research efforts are needed. Drug resistance is the key problem that scientists in the field need to fight. The development of new drugs endowed with novel modes of action against different biological targets is of extreme importance; these new agents should also exhibit lower toxicity compared with the anti-TB drugs currently available. Furthermore, new drugs should be inexpensive since most of the TB-infected population lives in developing nations. In the last few years, numerous researchers have focused their attention on TB, leading to the discovery of some interesting compounds. Among these, the pyrrole-derived compounds we developed can be considered very promising antimycobacterial agents. Aided by molecular modeling studies, we synthesized numerous compounds characterized by the same 1,5-diarylpyrrole scaffold and elucidated very interesting antitubercular/antimycobacterial properties. Some compounds identified are extremely promising and represent a step towards the design of novel lead structures in the fight against TB. Our efforts to this end are reviewed here.     

Visible spectroelectrochemical characterization of Geobacter sulfurreducens biofilms on optically transparent indium tin oxide electrode

We report visible spectroelectrochemical (SEC) characterization of cytochrome c₅₅₂ (cyt c₅₅₂) in viable Geobacter sulfurreducens biofilms on tin-doped indium oxide (ITO) electrodes poised at 0.24 V vs. SHE. G. sulfurreducens biofilms were grown in minimal medium with acetate as electron donor (turnover conditions), followed by 24 h incubation in electron donor-depleted medium (non-turnover conditions). The electronic absorption spectra of G. sulfurreducens biofilms showed the lowest energy absorption band in the reduced state at 552 nm, which indicated excess of cyt c₅₅₂ in the biofilm. The spectra under non-turnover conditions displayed gradual reduction of the cyt c₅₅₂, following the step-wise decrease of electrode potential from 0.0 V to −0.6 V vs. standard calomel electrode (SCE). The spectral changes were fully reversible in both positive and negative direction of the scan potential, with average midpoint potential value of −0.42 V vs. SCE. Confocal microscopy analysis revealed that the thickness of biofilms under turnover conditions and non-turnover conditions was approximately 35 and 3.5 μm, respectively. This is the first study to observe the reversible redox conversion of cyt c₅₅₂ in viable G. sulfurreducens biofilms.