An unusual conformation of gabapentin (Gpn) in Pyr‐Gpn‐NH‐NH‐Pyr stabilized by weak interactions

The crystal structure of N‐[(1‐{2‐oxo‐2‐[2‐(pyrazin‐2‐ylcarbonyl)hydrazin‐1‐yl]ethyl}cyclohexyl)methyl]pyrazine‐2‐carboxamide monohydrate (Pyr‐Gpn‐NN‐NH‐Pyr·H₂O), C₁₉H₂₃N₇O₃·H₂O, reveals an unusual trans–gauche (tg⁻) conformation for the gabapentin (Gpn) residue around the C^γ—C^β (θ₁) and C^β—C^α (θ₂) bonds. The molecular conformation is stabilized by intramolecular N—H...N hydrogen bonds and weak C—H...O interactions. The packing of the molecules in the crystal lattice shows a network of strong N—H...O and O—H...O hydrogen bonds together with weak C—H...O and π–π inteactions.     

Bioinspired Synthesis of Well‐Ordered Layered Organic–Inorganic Nanohybrids: Mimicking the Natural Processing of Nacre by Mineralization of Block Copolymer Templates

The unique mechanical performance of nacre, the pearly internal layer of shells, is highly dependent on its complex morphology. Inspired by the structure of nacre, the fabrication of well‐ordered layered inorganic–organic nanohybrids is presented herein. This biomimetic approach includes the use of a block copolymer template, consisting of hydrophobic poly(vinylidene fluoride) (PVDF) lamellae covered with hydrophilic poly(methacrylic acid) (PMAA), to direct silica (SiO₂) mineralization. The resulting PVDF/PMAA/SiO₂ nanohybrid material resembles biogenic nacre with respect to its well‐ordered and layered nanostructure, alternating organic–inorganic phases, macromolecular template, and mild processing conditions.

     

222Rn measurements in drinking water and annual effective dose for the adult population around a coal-based and atomic power plant in Uttar Pradesh,India

Journal of Radioanalytical and Nuclear Chemistry - Dissolved radon (222Rn) in drinking water has been measured using SMART RnDuo, a continuous radon monitor. Water samples have been collected from...     

A Facile Method for Detection and Speciation of Inorganic Selenium with Ion Chromatography

Chromatographia - In this work, we present a new method for the determination and speciation of selenium in water with ion chromatography (IC) using a conductometric detector. Chromatographic...     

Box–Behnken Design-Based Development and Validation of a Reverse-Phase HPLC Analytical Method for the Estimation of Paclitaxel in Cationic Liposomes

Chromatographia - Stability-indicating reverse-phase HPLC analytical method for the quantification of Paclitaxel (PTX) in the bulk and cationic liposomes was developed. The optimized method was...     

Anaerobic biological treatment of dye bearing water in anaerobic sequencing batch reactor: Performance and kinetics studies

Textile and dye industries are main sources of dye bearing effluent. In present studies the anaerobic biological degradation of Acid Red 3BN dye water (AR3BNDW) and mixed dye water (MDW) for reduction of color and COD were studied in sequential batch reactor (SBR). The sludge as sources of microorganism was arranged from maize processing bio methanation wastewater treatment plant, which was acclimatized for treatment of AR3BNDW and MDW. After the acclimatization, dyes degradation were studied in SBR At optimum operation condition of hydraulics retention time (HRT) = 2.5 d, and treatment time (t_R) = 16 h, AR3BNDW have gone maximum 87% color reduction of 500 mg/L dye, and 82.8% COD reduction of 380 mg/L COD. At same operating condition, 84.5% color reduction of 500 mg/L dye, and 79.42% COD reduction of 413 mg/L COD achieved for MDW. The second order Grau model was fitted well for COD and dye reductions. The kinetics parameter were evaluated for both the dye water.     

A detailed insight into the optimization of plate and frame heat exchanger design by comparing old and new generation metaheuristics algorithms

The voluminous utilization and application of plate and frame heat exchangers (PFHE) in many industries has accelerated the consumer and designer both to optimize exchanger total cost. Over the last few years, several old and new generation algorithms were employed and exploited to optimize PFHE cost. This study explores the application and performance of three new-generation algorithms Big Bang-Big Crunch (BBBC), Grey Wolf Optimizer (GWO), and Water Evaporation Optimization (WEO) in designing optimally PFHE. Besides, this study also compares the performance of three well-established old generations algorithms namely genetic algorithm (genetics and natural selection), particle swarm optimization (animals behaviour), and differential evolution (population-based) with the above three new algorithms in the optimization of PFHE.Seven design factors are chosen for PFHE optimization: exchanger length on hot and cold sides, height and thickness of fin, length of the fin-strip, fin frequency, and the number of hot side layers. The applicability of the suggested algorithms is assessed using a case study based on published research. Though DE performs the best in this study of design optimization concerning total cost and computational time, the three new-generation meta-heuristic algorithms BBBC, GWO, and WEO also provide the novel scope of application in heat exchanger design optimization and successfully finding the cost of the heat exchanger. According to this study, capital costs increase by 19.5% for BBBC, 24% for GWO, and 7.6% for GWO, but operational costs fall by 9.5% for BBBC and GWO when compared to the best performing algorithm (DE). On the other hand, WEO shows an increase of 32.6% in operational costs. Aside from that, a full analysis of the computing time for each algorithm is also provided. The DE has the quickest run time of 0.09 ?s, while the PSO takes the longest at 33.97 ?s. The rest of the algorithms have nearly identical values. As a result, a good comparison is established in this study, offering an excellent platform for designers and customers to make selections. Additionally, the three new generations algorithms mentioned here were not used earlier for optimization of PFHE and the comparative study illustrates that each of them possesses eat potential for cost optimization and also solving other complex problems.     

Comprehensive quantum chemical calculations and molecular docking analysis of uracil mustard by first principle

Uracil mustard belongs to the nitrogen mustard family and is primarily used in anticancer drugs. The research that follows, investigates many quantum chemical features such as the computation of global minimum energies with no negative wavenumber values using the Density Functional Theory (DFT) with Becke three functional and 6-311G (d, p)/6–311++G (d, p) basis sets. All the vibrational modes have been calibrated and justified in comparison to their experimental counterparts. Mustard's polarizability and hyperpolarizability components, Natural Bond Analysis (NBO), electronic properties, Fukui function analysis, various global parameters, Quantum Theory of Atoms In Molecule (QTAIM) analysis, ADMET analysis, and docking analysis have all been investigated using the same theory and basis sets, indicating its biochemical significance. The biological activity of the molecule is reported by using PASS software. The Full fitness score and binding affinity parameters are utilized to determine the binding strength with 6cq3 protein. The acidity of the title molecule is calculated in water solvent by polarizable continuum model (PCM) solvent effects (estimated in water). The HOMO, LUMO, and MESP plots are used to explore the nature of binding and surfaces. The Fukui functions are computed using Mulliken atomic charges for neutral atoms, cations, and anions. The Ultraviolet–visible (UV–vis) of the molecule is computed employing the TD-DFT method.