Analytical smoothing effect of solution for the boussinesq equations

In this paper, we study the analytical smoothing effect of Cauchy problem for the incompressible Boussinesq equations. Precisely, we use the Fourier method to prove that the Sobolev H 1-solution to the incompressible Boussinesq equations in periodic domain is analytic for any positive time. So the incompressible Boussinesq equation admet exactly same smoothing effect properties of incompressible Navier-Stokes equations

QSAR study for carcinogenicity in a large set of organic compounds

In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken from the "Galvez data set", that include many marketed drugs. More than a thousand of geometry-independent molecular descriptors are simultaneously analyzed, obtained with the softwares E-Dragon and Recon. The variable subset selection method employed is the Replacement Method, and also the improved version Enhanced Replacement Method. The established models are properly validated through an external test set of compounds, and by means of the Leave-Group-Out Cross Validation method. In addition, we apply the Y-Randomization strategy and analyze the Applicability Domain of the developed model. Finally, we compare the results obtained in present study with the previous ones from the literature. The novelty of present work relies on the development of an alternative predictive structure-carcinogenicity relationship in a large heterogeneous set of organic compounds, by only using a reduced number of geometry independent molecular descriptors.Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Comelli, Nieves Carolina. Universidad Nacional de Catamarca. Facultad de Ciencias Agrarias; ArgentinaFil: Ortiz, Erlinda del Valle. Universidad Nacional de Catamarca. Facultad de Tecnología y Ciencias Aplicadas; ArgentinaFil: Castro, Eduardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentin

Functionalized hyperbranched polymers via olefin metathesis

Hyperbranched polymers are highly branched, three-dimensional macromolecules which are closely related to dendrimers and are typically prepared via a one-pot polycondensation of AB_(n≥2) monomers.^1 Although hyperbranched macromolecules lack the uniformity of monodisperse dendrimers, they still possess many attractive dendritic features such as good solubility, low solution viscosity, globular structure, and multiple end groups.^1-3 Furthermore, the usually inexpensive, one-pot synthesis of these polymers makes them particularly desirable candidates for bulk-material and specialty applications. Toward this end, hyperbranched polymers have been investigated as both rheology-modifying additives to conventional polymers and as substrate-carrying supports or multifunctional macroinitiators, where a large number of functional sites within a compact space becomes beneficial

Lorentzian Flat Lie Groups Admitting a Timelike Left-Invariant Killing Vector Field

We call a connected Lie group endowed with a left-invariant Lorentzian flat metric Lorentzian flat Lie group. In this Note, we determine all Lorentzian flat Lie groups admitting a timelike left-invariant Killing vector field. We show that these Lie groups are 2-solvable and unimodular and hence geodesically complete. Moreover, we show that a Lorentzian flat Lie group $(\mathrm{G},\mu)$ admits a timelike left-invariant Killing vector field if and only if $\mathrm{G}$ admits a left-invariant Riemannian metric which has the same Levi-Civita connection of $\mu$. Finally, we give an useful characterization of left-invariant pseudo-Riemannian flat metrics on Lie groups $\mathrm{G}$ satisfying the property: for any couple of left invariant vector fields $X$ and $Y$ their Lie bracket $[X,Y]$ is a linear combination of $X$ and $Y$

Genetic programming in data mining for drug discovery

Genetic programming (GP) is used to extract from rat oral bioavailability (OB) measurements simple, interpretable and predictive QSAR models which both generalise to rats and to marketed drugs in humans. Receiver Operating Characteristics (ROC) curves for the binary classier produced by machine learning show no statistical dierence between rats (albeit without known clearance dierences) and man. Thus evolutionary computing oers the prospect of in silico ADME screening, e.g. for \virtual" chemicals, for pharmaceutical drug discovery

Experimental versus theoretical log D_7.4, pK_a and plasma protein binding values for benzodiazepines appearing as new psychoactive substances

The misuse of benzodiazepines as new psychoactive substances is an increasing problem around the world. Basic physicochemical and pharmacokinetic data is required on these substances in order to interpret and predict their effects upon humans. Experimental log D7.4, pKa and plasma protein binding values were determined for 11 benzodiazepines that have recently appeared as new psychoactive substances (3‐hydroxyphenazepam, 4’‐chlorodiazepam, desalkylflurazepam, deschloroetizolam, diclazepam, etizolam, flubromazepam, flubromazolam, meclonazepam, phenazepam and pyrazolam) and compared with values generated by various software packages (ACD/I‐lab, MarvinSketch, ADMET Predictor and PreADMET). ACD/I‐LAB returned the most accurate values for log D7.4 and plasma protein binding while ADMET Predictor returned the most accurate values for pKa. Large variations in predictive errors were observed between compounds. Experimental values are currently preferable and desirable as they may aid with the future ‘training’ of predictive models for these new psychoactive substances

Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids

This is the pre-peer reviewed version of the following article: Synthesis, In Silico Studies, Antiprotozoal and Cytotoxic Activities of Quinoline‐Biphenyl Hybrids, which has been published in final form at https://doi.org/10.1002/slct.201903835. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived VersionsThe synthesis, in silico studies, antiprotozoal and cytotoxic activities of eleven quinoline‐biphenyl hybrids are described herein. The structure of the synthesized products was elucidated by a combination of spectrometric analyses. The synthesized compounds were evaluated against Plasmodium falciparum, and amastigotes forms both Leishmania (V) panamensis and Trypanosoma cruzi. Cytotoxicity was evaluated against human U‐937 macrophages. 8‐phenylquinoline (4 a) showed similar activity than meglumine antimoniate and 4‐(quinolin‐8‐yl)phenol (4 b) exhibited an activity similar to that of benznidazole. 8‐(3,4‐dimethoxyphenyl) quinoline (4 k) showed the best activity against P. falciparum. Although these compounds were toxic for mammalian U‐937 cells, however they may still have potential to be considered as candidates for drug development because of their antiparasite activity. Molecular docking was used to determine the in silico inhibition of some of the designed compounds against PfLDH and cruzipain, two important pharmacological targets involved in antiparasitic diseases. All hybrids were docked to the three‐dimensional structures of PfLDH and T. cruzi cruzipain as enzymes using AutoDock Vina. Notably, the docking results showed that the most active compounds 4‐(quinolin‐8‐yl)phenol (4 b, CE50: 11.33 μg/mL for T. cruzi) and 8‐(3,4‐dimethoxyphenyl) quinoline (4 k, CE50: 8.84 μg/mL for P. falciparum) exhibited the highest scoring pose (−7.5 and −7.7 kcal/mol, respectively). This result shows a good correlation between the predicted scores with the experimental data profile, suggesting that these ligands could act as competitive inhibitors of PfLDH or T. cruzi cruzipain enzymes, respectively. Finally, in silico ADME studies of the quinoline hybrids showed that these novel compounds have suitable drug‐like properties, making them potentially promising agents for antiprotozoal therapy

Elementary Games and Games Whose Correlated Equilibrium Polytope Has Full Dimension

Un jeu est élémentaire s'il admet un équilibre corrélé strict à support plein. Un jeu est plein si le polytope de distributions d'équilibres corrélés à dimension pleine. Tout jeu élémentaire est plein. Nous montrons qu'un jeu plein est élémentaire si et seulement si aucune des contraintes d'incitation définissant les équilibres corrélés n'est vide. Plusieurs caractérisations des jeux pleins sont données. Enfin, nous présentons une méthode permettant de construire des jeux pleins mais non élémentaires.Equilibres corrélés;Jeux élémentaires;Polytope

Virtual screening for NS5B inhibitors of Hepatitis C virus

Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality. To date there is no effective drug for the treatment or vaccine to prevent this infection. The present study aims to discover novel inhibitors which target an allosteric binding site of RNA dependent RNA polymerase enzyme of HCV. A structure based virtual screening of Zinc database by computational docking and the post docking analysis of energy calculations and interactions followed by ADMET studies were conducted. Our study revealed 10 compounds which has more potential than the existing inhibitor to be considered as lead compounds.
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