Nitroarenes as Antitubercular Agents: Stereoelectronic Modulation to Mitigate Mutagenicity

Nitroarenes are less preferred in drug discovery due to their potential to be mutagenic. However, several nitroarenes were shown to be promising antitubercular agents with specific modes of action, namely, nitroimidazoles and benzothiazinones. The nitro group in these compounds is activated through different mechanisms, both enzymatic and non‐enzymatic, in mycobacteria prior to binding to the target of interest. From a whole‐cell screening program, we identified a novel lead nitrobenzothiazole (BT) series that acts by inhibition of decaprenylphosphoryl‐β‐d ‐ribose 2′‐epimerase (DprE1) of Mycobacterium tuberculosis (Mtb). The lead was found to be mutagenic to start with. Our efforts to mitigate mutagenicity resulted in the identification of 6‐methyl‐7‐nitro‐5‐(trifluoromethyl)‐1,3‐benzothiazoles (cBTs), a novel class of antitubercular agents that are non‐mutagenic and exhibit an improved safety profile. The methyl group ortho to the nitro group decreases the electron affinity of the series, and is hence responsible for the non‐mutagenic nature of these compounds. Additionally, the co‐crystal structure of cBT in complex with Mtb DprE1 established the mode of binding. This investigation led to a new non‐mutagenic antitubercular agent and demonstrates that the mutagenic nature of nitroarenes can be solved by modulation of stereoelectronic properties.     

Investigation of Nd3+ incorporation in Ce-rhabdophane: Insight from structural flexibility and occupation mechanism

LnPO₄ · 0.667H₂O rhabdophane has been considered as a potential material for the precipitation of actinides from radioactive waste liquid, owing to its outstanding characteristics of high actinide bearing and easy synthesis in acid solutions. However, a comprehensive understanding of the actinide occupation and the precipitation response of rhabdophane to remove actinides has yet to be established. In this study, the effect of ions concentration and pH values on the detailed precipitation reaction of Ce_xNd_1-xPO₄ · 0.667H₂O rhabdophane in acid solutions are systematically investigated. Some specific issues such as structural distortion and flexibility, and occupation mechanism are discussed by combining with experiments and density functional theory (DFT) calculation. The results reveal that ions concentration and pH values have a significant impact on the crystallization nucleation step before 12 h. The obtained removal rate of Nd³⁺ is more than 99% in pH 1–5 solutions with the ions concentration of 0.05–0.1 mol/L. Moreover, incorporating Nd in CePO₄ · 0.667H₂O rhabdophane will easily result in the lattice distortion in b-axis. DFT calculation and X-ray photoelectron spectroscopy (XPS) results reveal that Nd is preferentially incorporated in nonhydrated site to form a weaker binding energy of NdO₈ polyhedron.     

Recovery of copper from a surface altered chalcopyrite contained ball mill spillage through bio-hydrometallurgical route

Bioleaching studies for chalcopyrite contained ball mill spillages are very scarce in the literature. We developed a process flow sheet for the recovery of copper metal from surface activated (600 °C, 15 min) ball mill spillage through bio-hydrometallurgical processing route. Bioleaching of the activated sample using a mixed meso-acidophilic bacterial consortium predominantly A. ferrooxidans strains was found to be effective at a lixiviant flow rate of 1.5 L/h, enabling a maximum 72.36% copper recovery in 20 days. Mineralogical as well as morphological changes over the sample surface were seen to trigger the bioleaching efficiency of meso-acidophiles, thereby contributing towards an enhanced copper recovery from the ball mill spillage. The bio-leach liquor containing 1.84 g/L Cu was purified through solvent extraction using LIX 84I in kerosene prior to the recovery of copper metal by electrowinning. Purity of the copper produced through this process was 99.99%.     

Synthesis and characterization of solid-phase super acid catalysts and their application for isomerization of n-alkanes

In the present work, first, the reference catalyst super acidic nanostructured sulfated zirconia (SZ) and super acidic nanostructured aluminum chloride impregnated sulfated zirconium oxides in mole ratios of Zr⁴⁺:Al³⁺ as 2:1 (ACSZ-1), 1:1 (ACSZ-2), and 1:2 (ACSZ-3) were synthesized by a simple precipitation method. The catalytic performance of these four catalysts were evaluated during the isomerization of n-hexane, n-heptane, and n-octane to their corresponding branched chain isomers at low temperature and pressure conditions. ACSZ-2 shows high activity toward isomerization of n-hexane, n-heptane, and n-octane into their corresponding branched chain isomers. The reference catalyst SZ was proved to be less effective compare to the other three synthesized ACSZ catalysts. Ammonia-temperature-programmed desorption of these two materials ensures that the super acidity of ACSZ-2 is higher than that of SZ. Atomic force microscopic and scanning electron microscopic pictures predict the nature of the surface of the catalysts. Transmission electron micrographic analysis indicates the presence of particle-bulks having average size 12–20?nm, presenting an amorphous nature and having no definite surface morphology of ACSZ-2. Fourier transform infrared provides an outline regarding different linkages and bond connectivities between atoms and groups in ACSZ-2 and SZ. After catalyst evaluation and characterization a probable reaction mechanism has been proposed theoretically. The reactivity and selectivity of ACSZ-2 and SZ as well as the order and activation energy of the isomerization reactions in presence of ACSZ-2 have been calculated. The use of ACSZ-2 is beneficial from the point of cost efficiency as well as its use is energy saving.     

Effect of initial powder type on the hydrogen storage properties of high-pressure torsion consolidated Mg

While severe plastic deformation (SPD) on bulk samples has been widely applied for modifying the H-sorption properties, there has been little attention towards the use of SPD on powder materials. In this context, the aim of the present work was to compare the H-storage properties of high-pressure torsion (HPT) consolidated products obtained from two distinct Mg powder precursors: atomized micro-sized and condensed ultrafine powder particles. The results showed that the nature of the initial powder precursor had a pronounced effect on the H-sorption behavior. The HPT product obtained from the condensed ultrafine powder showed faster absorption kinetics than the consolidated product obtained from the atomized powder. However, the HPT product obtained from atomized powder could absorb more hydrogen and showed faster desorption kinetics corresponding to a lower activation energy. These results are discussed by taking into account the effectiveness of the HPT process to refine the grain sizes and differences in the dispersion of fine MgO oxide particles.     

Multi-objective evolutionary algorithm for SSSC-based controller design

In this paper, an evolutionary multi-objective optimization approach is employed to design a static synchronous series compensator (SSSC)-based controller. The design objective is to improve the transient performance of a power system subjected to a severe disturbance by damping the multi-modal oscillations namely; local mode, inter-area mode and inter-plant mode. A genetic algorithm (GA)-based solution technique is applied to generate a Pareto set of global optimal solutions to the given multi-objective optimization problem. Further, a fuzzy-based membership value assignment method is employed to choose the best compromise solution from the obtained Pareto solution set. Simulation results are presented and compared with a PI controller under various disturbances namely; three-phase fault, line outage, loss of load and unbalanced faults to show the effectiveness and robustness of the proposed approach.     

Computer-aided design of chiral ligands. Part I. Database search methods to identify chiral ligand types for asymmetric reactions

The utility of database searching to identify chiral ligand motifs is outlined. The key elements of three known chiral ligands have been described as bond vectors. The CAVEAT program was then used to screen the Cambridge Structural Database (CSD), portions of the Chemical Abstracts Services three-dimensional database (CAS-3D), and the TRIAD tricyclic structure database for scaffolds containing these elements. Scaffolds corresponding to the known starting points were identified indicating that this method can be used to identify chiral ligand structural motifs. In addition, alternate structural motifs were found that suggested alternative possible ligands.     

Effect of conventional and microwave sintering on the properties of yttria alumina garnet-dispersed austenitic stainless steel

The current study examines the effect of heating mode, temperature, and varying yttria alumina garnet (YAG) addition (5 and 10 wt pct) on the densification and properties of austenitic (316L) stainless steel. The straight 316L stainless steel and 316L-YAG composites were heated in a radiatively heated (conventional) and 2.45 GHz microwave sintering furnace. The compacts were consolidated through solid state as well as supersolidus sintering at 1200 °C and 1400 °C, respectively. Both 316L and 316L-YAG compacts couple with microwaves and heat to the sintering temperature rapidly (∼45 °C/min). The overall processing time was reduced by about 90 pct through microwave sintering. As compared to conventional sintering, compacts sintered in microwaves exhibit higher densification and finer microstructure but no corresponding improvement in mechanical properties and wear resistance. This has been correlated to elongated, irregular pore structure in microwave-sintered compacts.     

High Performance RDMA-Based MPI Implementation over InfiniBand

Although InfiniBand Architecture is relatively new in the high performance computing area, it offers many features which help us to improve the performance of communication subsystems. One of these features is Remote Direct Memory Access (RDMA) operations. In this paper, we propose a new design of MPI over InfiniBand which brings the benefit of RDMA to not only large messages, but also small and control messages. We also achieve better scalability by exploiting application communication pattern and combining send/receive operations with RDMA operations. Our RDMA-based MPI implementation achieves a latency of 6.8 sec for small messages and a peak bandwidth of 871 million bytes/sec. Performance evaluation shows that for small messages, our RDMA-based design can reduce the latency by 24%, increase the bandwidth by over 104%, and reduce the host overhead by up to 22% compared with the original design. For large data transfers, we improve performance by reducing the time for transferring control messages. We have also shown that our new design is beneficial to MPI collective communication and NAS Parallel Benchmarks.     

Green synthesis and antimicrobial activity of silver nanoparticles using wild medicinal mushroom Ganoderma applanatum (Pers.) Pat. from Similipal Biosphere Reserve,Odisha, India

In the present study, green synthesis and cost effective approach of silver nanoparticles using wild medicinal mushroom Ganoderma applanatum (Pers.) Pat. from Similipal Biosphere Reserve, Odisha, India is reported. The biosynthesised AgNPs were characterised using UV‐visible spectroscopy, particle analyser and scanning electron microscopy studies. It was found by dynamic light scattering analysis, that the average size and charges of the AgNPs were 133.0 ± 0.361 nm and −6.01 ± 5.30 mV, respectively. Moreover, the Fourier transform infrared study was also conducted to identify the biomolecules or functional groups responsible for the reduction of Ag and stabilisation of the AgNPs. The potential biomedical application with reference to antimicrobial activity of the synthesised AgNPs was investigated against some pathogenic microorganisms viz. Escherichia coli, Bacillus subtilis, Staphylococcus epidermidis, Vibrio cholerae, Staphylococcus aureus and Shigella flexneri.Inspec keywords: antibacterial activity, biomedical materials, nanomedicine, nanofabrication, materials preparation, ultraviolet spectra, visible spectra, scanning electron microscopy, Fourier transform infrared spectra, molecular biophysics, reduction (chemical), biochemistry, microorganisms, silver, nanoparticlesOther keywords: green synthesis, antimicrobial activity, silver nanoparticles, wild medicinal mushroom, Ganoderma applanatum Pat, Similipal Biosphere Reserve, Odisha, UV‐visible spectroscopy, particle analyser, scanning electron microscopy, dynamic light scattering analysis, Fourier transform infrared study, biomolecules, functional groups, silver reduction, AgNP stabilisation, biomedical application, pathogenic microorganisms, Escherichia coli, Bacillus subtilis, Staphylococcus epidermidis, Vibrio cholerae, Staphylococcus aureus, Shigella flexneri, Ag

Abbreviations

AgNPs

‐ Silver Nanoparticles

SPR

‐Surface plasmon resonance

AgNO3

‐Silver nitrate

nm

‐ Nanometer

mm

‐Milimetre