Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents

Molecular Diversity - Tuberculosis (TB) is an infectious disease and the leading cause of death globally. The rapidly emerging cases of drug resistance among pathogenic mycobacteria have been a...     

How Hydraulic Properties of Organic Matter Control Effective Liquid Permeability of Mudrocks

Transport in Porous Media - In organic-rich Mudrocks, porous organic matter embedded within mineral matrix along with inorganic pores forms a dual porosity–permeability (ϕ–k)...     

Dynamics of L-tryptophan in aqueous solution by simultaneous laser induced fluorescence (LIF) and photoacoustic spectroscopy (PAS)

An experimental system for measuring simultaneously photoacoustic (PA) and fluorescence signals is described. The simultaneous measurement of laser induced fluorescence and photoacoustic signals provide a suitable method for the study of different quenching phenomena occurring in fluorescent systems. In this paper we report tryptophan solvation dynamics in water using fluorescence and photoacoustic spectra recorded simultaneously by photoacoustic and fluorescence signals as functions of concentration, indicate that quantum yield is maximum at low concentrations. Also, the energy lost in the fluorescence path of tryptophan, due to different quenching phenomena like self quenching, Resonance energy transfer (RET), solvation relaxation, etc. is clearly seen from the photoacoustic signal intensity which increases as the fluorescence intensity decreases.     

Effect of nitrogen on mechanical,oxidation and structural behaviour of Ti–Si–B–C–N nanocomposite hard coatings deposited by DC sputtering

Ti–Si–B–C–N film was deposited by DC magnetron sputtering at different argon and nitrogen ratios such as N₂/Ar = 1 : 5, 2 : 4, 3 : 3, 4 : 1 and 5 : 0. The formation of TiN and TiB phases was observed because of incorporation of nitrogen. The hardness, modulus, microstructure, structure and bond formation with different nitrogen contents during the deposition were studied by nanoindentation, scanning electron microscope, X‐ray diffraction and X‐ray photoelectron spectroscopy, respectively. The oxidation kinetics of Ti–Si–B–C–N was investigated. The nitrogen incorporation during deposition influences different properties of the coating. Hardness and modulus decreased, and microstructure showed very fine grain presence, and film changes to fully amorphous because of incorporation of nitrogen in the film. Copyright © 2016 John Wiley & Sons, Ltd.     

Effect of polysorbate plasticizer on the structural and ion conduction properties of PEO–NH<Subscript>4</Subscript>PF<Subscript>6</Subscript> solid polymer electrolyte

Effects of a new plasticizer, polysorbate 80, on the structural and electrochemical properties of PEO–NH₄PF₆ polymer electrolyte system have been investigated. X-ray diffraction studies show significant increase in amorphicity of the solid polymer electrolyte on introduction of the plasticizer, which is also supported by lesser-dense spherulites observed in the SEM micrographs. The room temperature ionic conductivity of the electrolyte shows an increase of about two orders of magnitude (σ_max～10^?5 S/cm) on plasticization. The frequency dependence of the conductivity has been found to obey the Jonscher’s power law and slower backward ion hopping on plasticization. The polymer electrolyte shows protonic conduction as confirmed using cyclic voltammetry study. The studies show that polysorbate 80 is a promising plasticizer for semicrystalline polymer electrolytes.     

Neuroprotective Ability of Apocynin Loaded Nanoparticles (APO-NPs) as NADPH Oxidase (NOX)-Mediated ROS Modulator for Hydrogen Peroxide-Induced Oxidative Neuronal Injuries

Apocynin (APO) is a known multi-enzymatic complexed compound, employed as a viable NADPH oxidase (NOX) inhibitor, extensively used in both traditional and modern-day therapeutic strategies to combat neuronal disorders. However, its therapeutic efficacy is limited by lower solubility and lesser bioavailability; thus, a suitable nanocarrier system to overcome such limitations is needed. The present study is designed to fabricate APO-loaded polymeric nanoparticles (APO-NPs) to enhance its therapeutic efficacy and sustainability in the biological system. The optimized APO NPs in the study exhibited 103.6 ± 6.8 nm and −13.7 ± 0.43 mV of particle size and zeta potential, respectively, along with further confirmation by TEM. In addition, the antioxidant (AO) abilities quantified by DPPH and nitric oxide scavenging assays exhibited comparatively higher AO potential of APO-NPs than APO alone. An in-vitro release profile displayed a linear diffusion pattern of zero order kinetics for APO from the NPs, followed by its cytotoxicity evaluation on the PC12 cell line, which revealed minimal toxicity with higher cell viability, even after treatment with a stress inducer (H₂O₂). The stability of APO-NPs after six months showed minimal AO decline in comparison to APO only, indicating that the designed nano-formulation enhanced therapeutic efficacy for modulating NOX-mediated ROS generation.     

Optical studies of Eu3+ doped oxyfluoroborate glass

Rare earth doped oxyfluoroborate glasses have been prepared with different concentration of Eu3+. The UV-Vis/NIR optical absorption, laser induced fluorescence and photoacoustic spectra of Eu3+ in this host have been studied. Different optical parameters such as oscillator strength, Judd-Ofelt intensity parameter, stimulated emission cross-section, transition probability, branching ratio and radiative lifetime, etc. have been calculated. Lifetime of the 5D0 level at various concentrations of Eu3+ have been used to explain the concentration dependent fluorescence quenching. The mechanism of quenching was found to be dipole-dipole. Energy transfer have also been studied from Eu3+ to Pr3+ in sample with 1 mol% (Eu3+) + 1 mol% Pr3+.     

Influence of various shapes of nanoparticles on unsteady stagnation-point flow of Cu-H2O nanofluid on a flat surface in a porous medium: A stability analysis

The nanofluid and porous medium together are able to fulfill the requirement of high cooling rate in many engineering problems. So, here the impact of various shapes of nanoparticles on unsteady stagnation-point flow of Cu-H₂O nanofluid on a flat surface in a porous medium is examined. Moreover, the thermal radiation and viscous dissipation effects are considered. The problem governing partial differential equations are converted into self-similar coupled ordinary differential equations and those are numerically solved by the shooting method. The computed results can reveal many vital findings of practical importance. Firstly, dual solutions exist for decelerating unsteady flow and for accelerating unsteady and steady flows, the solution is unique. The presence of nanoparticles affects the existence of dual solution in decelerating unsteady flow only when the medium of the flow is a porous medium. But different shapes of nanoparticles are not disturbing the dual solution existence range, though it has a considerable impact on thermal conductivity of the mixture. Different shapes of nanoparticles act differently to enhance the heat transfer characteristics of the base fluid, i.e., the water here. On the other hand, the existence range of dual solutions becomes wider for a larger permeability parameter related to the porous medium. Regarding the cooling rate of the heated surface, it rises with the permeability parameter, shape factor (related to various shapes of Cu-nanoparticles), and radiation parameter. The surface drag force becomes stronger with the permeability parameter. Also, with growing values of nanoparticle volume fraction, the boundary layer thickness (BLT) increases and the thermal BLT becomes thicker with larger values of shape factor. For decelerating unsteady flow, the nanofluid velocity rises with permeability parameter in the case of upper branch solution and an opposite trend for the lower branch is witnessed. The thermal BLT is thicker with radiation parameter. Due to the existence of dual solutions, a linear stability analysis is made and it is concluded that the upper branch and unique solutions are stable solutions.     

Development and validation of an LC-MS/MS-ESI method for the determination of lorglumide, a CCK-1 antagonist in mouse plasma: application to a pharmacokinetic study

A highly sensitive, rapid assay method was developed and validated for the estimation of lorglumide in mouse plasma using liquid chromatography coupled to tandem mass spectrometry with electrospray ionization in positive‐ion mode. The assay procedure involves extraction of lorglumide and phenacetin (internal standard, IS) from mouse plasma with simple protein precipitation. Chromatographic separation was achieved using an isocratic mobile (0.2% formic acid solution–acetonitrile, 20:80, v/v) at a flow‐rate of 0.5 mL/min on an Atlantis dC₁₈ column maintained at 40 °C with a total run time of 4.0 min. The MS/MS ion transitions monitored were 459.2 → 158.4 for lorglumide and 180.1 → 110.1 for IS. Method validation was performed as per FDA guidelines and the results met the acceptance criteria. The lower limit of quantitation achieved was 0.42 ng/mL and the linearity range extended from 0.42 to 500 ng/mL. The intra‐ and inter‐day precisions were in the ranges of 1.47–10.9 and 3.56–7.53, respectively. Copyright © 2011 John Wiley & Sons, Ltd.     

Highly sensitive LC-MS/MS-ESI method for simultaneous quantitation of albendazole and ricobendazole in rat plasma and its application to a rat pharmacokinetic study

A highly sensitive and specific LC-MS/MS-ESI method was developed for simultaneous quantification of albenadazole (ABZ) and ricobendazole (RBZ) in rat plasma (50 μL) using phenacetin as an internal standard (IS). Simple protein precipitation was used to extract ABZ and RBZ from rat plasma. The chromatographic resolution of ABZ, RBZ and IS was achieved with a mobile phase consisting of 5 m m ammonium acetate (pH 6) and acetonitrile (20:80, v/v) at a flow rate of 1 mL/min on a Chromolith RP-18e column. The total chromatographic run time was 3.5 min and the elution of ABZ, RBZ and IS occurred at 1.66, 1.50 and 1.59 min, respectively. A linear response function was established for the ranges of concentrations 2.01-2007 and 6.02-6020 ng/mL for ABZ and RBZ, respectively. The intra- and inter-day precision values for ABZ and RBZ met the acceptance as per FDA guidelines. ABZ and RBZ were stable in battery of stability studies, viz. bench-top, auto-sampler and freeze-thaw cycles. The developed assay was applied to a pharmacokinetic study in rats.