A rapid computational filter for predicting the rate of human renal clearance

In silico models that predict the rate of human renal clearance for a diverse set of drugs, that exhibit both active secretion and net re-absorption, have been produced using three statistical approaches. Partial Least Squares (PLS) and Random Forests (RF) have been used to produce continuous models whereas Classification And Regression Trees (CART) has only been used for a classification model. The best models generated from either PLS or RF produce significant models that can predict acids/zwitterions, bases and neutrals with approximate average fold errors of 3, 3 and 4, respectively, for an independent test set that covers oral drug-like property space. These models contain additional information on top of any influence arising from plasma protein binding on the rate of renal clearance. Classification And Regression Trees (CART) has been used to generate a classification tree leading to a simple set of Renal Clearance Rules (RCR) that can be applied to man. The rules are influenced by lipophilicity and ion class and can correctly predict 60% of an independent test set. These percentages increase to 71% and 79% for drugs with renal clearances of < 0.1 ml/min/kg and > 1 ml/min/kg, respectively. As far as the authors are aware these are the first set of models to appear in the literature that predict the rate of human renal clearance and can be used to manipulate molecular properties leading to new drugs that are less likely to fail due to renal clearance.     

Optical and magnetic properties of Fe-doped CdS dilute magnetic semiconducting nanorods

Solvothermal technique has been used for the synthesis of Fe-doped CdS nanorods (Cd_1?xFe_xS) with (x = 0.0, 0.3, 0.5, 1.0, 1.5). Structural analysis carried out using X-ray diffraction reveals the formation of defect-free hexagonal phase of the CdS nanorods. Energy dispersive X-ray analysis confirms the presence of elements Cd, Fe and S in their stoichiometric ratio. Blue shift in the band gap, as compared to the bulk CdS, has been observed in UV–visible spectra. The decrease in the intensity of the photoluminescence peaks confirms the quenching of spectra upon Fe doping. Transmission electron microscopy, high-resolution transmission electron microscopy and selected area diffraction studies confirm the polycrystalline nature as well as growth of CdS nanorods along (112) plane. Magnetic study confirms the ferromagnetic nature of the synthesized nanorods. Magnetic saturation has been found to be 0.187, 0.300, 0.450, 0.675, 0.600 emu g^?1, respectively, for undoped, 3, 5, 10, and 15 % Fe-doped CdS.     

Synthesis of Triphenylethylene-Naphthalimide Conjugates as topoisomerase-IIα inhibitor and HSA binder

A series of triphenylethylene-naphthalimide (TPE-naph) conjugates was synthesized by a molecular hybridization technique, and their anticancer activity was evaluated in vitro on 60 human cancer cell lines through their cytotoxicity. The ratios of E and Z isomers were determined on the basis of HPLC methodology and NMR spectroscopy. The structure-activity relationship for anticancer activity was deduced on the basis of the nature and bulkiness of the amine attached to the C-4 position of the naphthalene ring. Experimental and molecular modeling studies of the most active TPE-naph conjugate bearing a morpholinyl group showed that it was able to inhibit topoisomerase-II (TOPO-II) as a possible intracellular target. Moreover, the transportation behavior of TPE-naph conjugate towards human serum albumin (HSA) indicated efficient binding affinity. The steady-state and time-dependent fluorescent results suggested that this conjugate quenched HSA significantly through static as well as dynamic quenching. Thus, this report discloses the scope of triphenylethylene-naphthalimide (TPE-naph) conjugates as efficient anticancer agents.     

Structural,optical and magnetic properties of cobalt-doped CdS dilute magnetic semiconducting nanorods

Nanostructures of dilute magnetic semiconductors (DMS) in which a part of host material is replaced by a magnetic dopant are the promising candidates for spintronic devices. Pure and cobalt-doped DMS nanorods of CdS have been synthesized by solvothermal method. The effect of doping as well as the size of synthesized nanorods on structural, optical, and magnetic properties has been investigated. Transmission electron microscopy confirms the nanorods' morphology with an average diameter between 7 and 11 nm. Structural study reveals the formation of single phase hexagonal wurtzite structure of CdS with P6₃mc space group. UV–visible absorption spectra confirms that the band gap of the synthesized nanorods lie in the visible region between 2.46 and 2.72 eV. Photoluminescence spectra show defects-free nature of synthesized nanorods. The hump of emission band, around 430 nm in Co-doped CdS nanorods, attributes to the direct transition from the energy states created in CdS. Magnetic study reflects the ferromagnetic character of synthesized nanorods with high magnetic saturation, 0.034, 0.041, 0.070 and 0.090 emu g⁻¹ for, respectively, pure, 5%, 10% and 15% Co-doped CdS nanorods. The observed ferromagnetism in the synthesized nanorods have been explained on the basis of F-center (sulfur vacancy) mediated exchange mechanism and indirect interaction among Co (II) centers.     

Detecting dynamic patterns in dynamic graphs using subgraph isomorphism

Pattern Analysis and Applications - Graphs have been used in different fields of research for performing structural analysis of various systems. In order to compare the structure of two systems,...     

Package systems and storage times serve as postlethality controls for Listeria monocytogenes on whole-muscle beef jerky and pork and beef smoked sausage sticks

To validate how packaging and storage reduces Listeria monocytogenes on whole-muscle beef jerky and smoked pork and beef sausage sticks, four packaging systems (heat sealed [HS] without vacuum, heat sealed with oxygen scavenger, nitrogen flushed with oxygen scavenger [NFOS], and vacuum) and four ambient temperature storage times were evaluated. Commercially available whole-muscle beef jerky and smoked pork and beef sausage sticks were inoculated with a five-strain L. monocytogenes cocktail, packaged, and then stored at 25.5 °C until enumerated for L. monocytogenes at 0, 24, 48, and 72 h and 30 days after packaging. The interaction of packaging and storage time affected L. monocytogenes reduction on jerky, but not on sausage sticks. A >2-log CFU/cm(2) reduction was achieved on sausage sticks after 24 h of storage, regardless of package type, while jerky had <2-log reductions for all packaging types. At 48 h, log reductions were similar (P. 0.05) for all types of jerky packaging, ranging from 1.26 to 1.72 log CFU/cm(2); however, at 72 h, mean L. monocytogenes reductions were >2 log CFU/cm(2), except for NFOS (1.22-log CFU/cm(2) reduction). Processors could package beef jerky in HS packages with oxygen scavenger or vacuum in conjunction with a 24-h holding time as an antimicrobial process to ensure a >1-log CFU/cm(2) L. monocytogenes reduction or use a 48-h holding time for HS- or NFOS-packaged beef jerky. A >3-log CFU/cm(2) mean reduction was observed for all beef jerky and sausage stick packaging systems after 30 days of 25.5 °C storage.     

An improved traffic flow forecasting based control logic using parametrical doped learning and truncated dual flow optimization model

Traffic data-based object position forecasting is an exciting research area in feature recognition and analytic data systems. This recognition system is deployed in many applications to ensure forecasting, position identification, and prediction accuracy. Several methods of data processing techniques are available in the existing works, but it limits the issues like reduced accuracy, classification efficiency, and increased error rate. This paper intends to develop a new pattern extraction-based classification technique for traffic feature recognition to solve these problems. At first, the input test data is preprocessed by arranging the users with a proper cluster index for representing the data matrix with the signal pattern as in the data table, which is considered a feature matrix for the classifier. After that, the block separation is performed to extract the most valuable patterns from the optimized data by using Truncated Dual Flow Optimization (TDFO) using a Parametrical Doped Learning (PDL) based classifier to recognize the information on the extracted feature vectors. During experimental analysis, the performance of the proposed technique is validated by using various evaluation measures. Also, it is compared with some other existing methods for proving the superiority of the proposed pattern extraction-based classification system.

     

Effect of packaging and storage time on survival of Listeria monocytogenes on kippered beef steak and turkey tenders

The objective of our study was to determine effect of packaging method and storage time on reducing Listeria monocytogenes in shelf-stable meat snacks. Commercially available kippered beef steak strips and turkey tenders were dipped into a 5-strain L. monocytogenes cocktail, and dried at 23 °C until a water activity of 0.80 was achieved. Inoculated samples were packaged with 4 treatments: (1) vacuum, (2) nitrogen flushed with oxygen scavenger, (3) heat sealed with oxygen scavenger, and (4) heat sealed without oxygen scavenger. Samples were stored at 23 °C and evaluated for L. monocytogenes levels at 0, 24, 48, and 72 h. Initial levels (time 0) of L. monocytogenes were approximately 5.7 log CFU/cm2 for steak and tenders. After 24 h of storage time, a 1 log CFU/cm2 reduction of L. monocytogenes was observed for turkey tenders for all packaging treatments. After 48 h, turkey tenders showed >1 log CFU/cm2 reduction of L. monocytogenes for all packaging treatments except for vacuum, where only 0.9 log CFU/cm2 reduction was observed. After 72 h, reductions for all packaging treatments for turkey tenders ranged from 1.5 to 2.4 log CFU/cm2. For kippered beef steak, there was no interaction between the packaging treatments and all storage times (P > 0.05) whereas, time was different (P <0.05). For kippered beef steak, there was 1 log reduction of L. monocytogenes at 24 and 48 h of storage times at 23 °C for all packaging treatments and a 2.1 log CFU/ cm2 L. monocytogenes reduction at 72 h of storage time. PRACTICAL APPLICATIONS: Processors of kippered beef steak and turkey tenders could use a combination of vacuum or nitrogen-flushing or heat sealed with an oxygen scavenger packaging methods and a holding time of 24 h prior to shipping to reduce potential L. monocytogenes numbers by ≥1 log. However, processors should be encouraged to hold packaged product a minimum of 72 h to enhance the margin of safety for L. monocytogenes control.