Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity,and in silico studies on ibuprofen derivatives

Molecular Diversity - Novel ibuprofen derivatives 1–19 including ibuprofen hydrazide 1, and substituted thiourea derivatives 2–19 were synthesized and characterized by EI-MS, FAB-MS,...     

Strategies for Natural Products Discovery from Uncultured Microorganisms

Microorganisms are highly regarded as a prominent source of natural products that have significant importance in many fields such as medicine, farming, environmental safety, and material production. Due to this, only tiny amounts of microorganisms can be cultivated under standard laboratory conditions, and the bulk of microorganisms in the ecosystems are still unidentified, which restricts our knowledge of uncultured microbial metabolism. However, they could hypothetically provide a large collection of innovative natural products. Culture-independent metagenomics study has the ability to address core questions in the potential of NP production by cloning and analysis of microbial DNA derived directly from environmental samples. Latest advancements in next generation sequencing and genetic engineering tools for genome assembly have broadened the scope of metagenomics to offer perspectives into the life of uncultured microorganisms. In this review, we cover the methods of metagenomic library construction, and heterologous expression for the exploration and development of the environmental metabolome and focus on the function-based metagenomics, sequencing-based metagenomics, and single-cell metagenomics of uncultured microorganisms.     

Flow and Transport Properties of Deforming Porous Media. II. Electrical Conductivity

In Part I of this series, we presented a new theoretical approach for computing the effective permeability of porous media that are under deformation by a hydrostatic pressure P. Beginning with the initial pore-size distribution (PSD) of a porous medium before deformation and given the Young’s modulus and Poisson’s ratio of its grains, the model used an extension of the Hertz–Mindlin theory of contact between grains to compute the new PSD that results from applying the pressure P to the medium and utilized the updated PSD in the effective-medium approximation (EMA) to estimate the effective permeability. In the present paper, we extend the theory in order to compute the electrical conductivity of the same porous media that are saturated by brine. We account for the possible contribution of surface conduction, in order to estimate the electrical conductivity of brine-saturated porous media. We then utilize the theory to update the PSD and, hence, the pore-conductance distribution, which is then used in the EMA to predict the pressure dependence of the electrical conductivity. Comparison between the predictions and experimental data for twenty-six sandstones indicates agreement between the two that ranges from excellent to good.

     

Correction to: Thermal performance enhancement of shell and helical coil heat exchanger using MWCNTs/water nanofluid

Journal of Thermal Analysis and Calorimetry -     

Hydroxypropylcellulose-aceclofenac conjugates: high covalent loading design, structure characterization, nano-assemblies and thermal kinetics

This article presents synthesis of novel macromolecular prodrugs of aceclofenac (an anti-inflammatory drug) onto hydroxypropylcellulose (HPC). The HPC-aceclofenac conjugates were prepared using an acylating agent 1,1′-carbonyldiimidazole (CDI) under homogenous reaction conditions. Aceclofenac was first activated by using CDI to form its N-acylimidazole. The N-acylimidazole of aceclofenac was then reacted with HPC polymer at 80 °C for 24 h. Highly pure prodrugs of aceclofenac were synthesized with a wide range of moderate to high degree of substitution (DS 0.41–2.12) as calculated by ¹H NMR spectroscopy. The UV spectroscopic analysis has also revealed that the active drug aceclofenac was found in different conjugates from 28 to 67 mg/100 mg of HPC-aceclofenac conjugates which are in good agreement with DS calculated by ¹H NMR spectroscopy. The gel permeation chromatography showed unimodal absorption that indicates no significant degradation in polymer chains during the reaction. The macromolecular prodrugs of aceclofenac were characterized using different spectroscopic and chromatographic techniques. The thermal analysis has revealed that HPC-aceclofenac conjugates (prodrugs) are 92 and 96 °C more stable than pure aceclofenac regarding their initial (Tdi) and maximum degradation temperatures (Tdm), respectively. The activation energy (Ea) and frequency factor (Z) of the degradation reactions were evaluated using Friedman, Broido and Chang methods. Degradation followed first order (n) kinetics. Transmission electron microscopy has revealed the formation of sponge like nano aggregates with population size distribution of around 80–150 nm.     

Entropy generation (irreversibility) associated with flow and heat transport mechanism in Sisko nanomaterial

Here a novel applications of entropy generation optimization is presented for nonlinear Sisko nanomaterial flow by rotating stretchable disk. Flow is examined in the absence of magnetohydrodynamics and Joule heating. Total irreversibility rate (entropy generation rate) is investigated for different flow parameters. Heat source/sink and viscous dissipation effects are considered. Impacts of Brownian motion and thermophoresis on irreversibility have been analyzed. Governing flow equations comprise momentum, energy and nanoparticle concentration. Von Karman's similarity variables are implemented for reduction of PDEs into ODEs. Homotopy analysis technique for series solutions is implemented. Attention is given to the irreversibility. The impacts of different flow parameters on velocity, nanoparticle concentration, temperature and irreversibility rate are graphically presented. From obtained results it is examined that irreversibility rate enhances for larger estimation of Brinkman number and diffusion. Furthermore it is also examined that temperature and nanoparticle concentration show contrast behavior through Prandtl number and Brownian motion.     

12-Tungstophosphoric acid niched in Zr-based metal-organic framework: a stable and efficient catalyst for Friedel-Crafts acylation

Heteropoly acids(HPA) are well known for their versatile solid acid catalysis in diverse chemical reactions, however they suffer from low surface area(10 m~2/g) and leaching into the reactions media, which reduce their prospects as industrial catalyst.Herein, a novel hybrid material HPW@Zr-BTC,composed of 12-tungstophoric acid(HPW) and Zr~(Ⅳ)-benzene tri-carboxylate(Zr-BTC) metal-organic framework(MOF), was prepared via one-pot solvothermal method. Excellent HPW loading up to 32.3 wt% was achieved, and HPW@Zr-BTC composite proved to be highly stable, besides the crystalline morphology of Zr-BTC was intact. The catalytic activity of the hybrid composite was explored via Friedel-Crafts acylation of anisole with benzoyl chloride.The 28.2 wt% HPW@Zr-BTC showed excellent catalytic performance, with 99.4% anisole conversion and 97.6% yield(pmethoxybenzophenone) under solvent free conditions. Excellent retention of catalytic activity was achieved after at least five consecutive runs due to non-observable HPW leaching. The promising activity and stability of the catalyst forecasted its potential industrial applications.     

Study of H-bonded assemblies of the solvates of anthracene derivatives: guest effect on the crystal symmetry and spectroscopic properties

Two solvates of title compound 1-acetyl-3-naphthyl-5-(9-anthryl)-2-pyrazoline solvate(ANNP) (1a) with chloroform (1b) and acetic acid (1c) and a single crystal of another title compound 1-acetyl-3-(4-chloro)phenyl-5-(9-anthryl)-2-pyrazoline (ACAP) (2a) and its adduct with phenol (2b) were afforded via solution growth technique. The structure of these solids were confirmed and verified by multiple techniques such as single crystal X-ray diffraction (SCXRD) analysis, PXRD, DSC/TGA and Infrared spectroscopy. Structural analysis indicates that guest inclusion results not only in stronger hydrogen bonds, but also in a larger number of favourable C–H?π interactions between ANNP/ACAP molecules. The solvates show symmetry reduction guest effect comparing with the guest free molecules of ANNP and ACAP. Moreover, characteristic changes have been observed in the Infrared bands of the solvates owing to the formation of hydrogen bonds between host–guest.