Promoting Water Oxidation by Proton Acceptable Groups Surrounding Catalyst on Electrode Surface.

Large-scale hydrogen production through water splitting represents an optimal approach for storing sustainable but intermittent energy sources. However, water oxidation, a complex and sluggish reaction, poses a significant bottleneck for water splitting efficiency. The impact of outer chemical environments on the reaction kinetics of water oxidation catalytic centers remains unexplored. Herein, chemical environment impacts were integrated by featuring methylpyridinium cation group (Py+) around the classic Ru(bpy)(tpy) (bpy=2,2'-bipyridine, tpy=2,2' : 6',2''-terpyridine) water oxidation catalyst on the electrode surface via electrochemical co-polymerization. The presence of Py+ groups could significantly enhance the turnover frequencies of Ru(bpy)(tpy), surpassing the performance of typical proton acceptors such as pyridine and benzoic acid anchored around the catalyst. Mechanistic investigations reveal that the flexible internal proton acceptor anions induced by Py+ around Ru(bpy)(tpy) are more effective than conventionally anchored proton acceptors, which promoted the rate-determining proton transfer process and enhanced the rate of water nucleophilic attack during O-O bond formation. This study may provide a novel perspective on achieving efficient water oxidation systems by integrating cations into the outer chemical environments of catalytic centers.

On-Line pH Measurement Cation Exchange Kinetics of Y3+-Exchanged Alginic Acid for Y2O3 Nanoparticles Synthesis.

A new sol-gel method that employs cation exchange from an aqueous metal ion solution with H+ ions of granulated alginic acid was developed for synthesizing high-purity Y2O3 nanoparticles. In this study, the cation exchange kinetics of H+~Y3+ in aqueous solution were analyzed using on-line pH technology and off-line inductively coupled plasma-atomic emission spectrometry (ICP-AES) analysis. Pseudo 2nd-order models were utilized to evaluate the parameters of the kinetics, suggesting that the concentration of H+~Y3+ involved in the cation exchange reaction was 1:1.733. Further, a comprehensive understanding of the Y-ALG calcination process was developed using thermo-gravimetric analysis, along with results obtained from differential scanning calorimetry (TGA/DSC). A detailed analysis of the XRD Rietveld refinement plots revealed that the crystallite sizes of Y2O3 nanoparticles were about 4 nm (500 °C) and 15 nm (800 °C), respectively. Differential pulse voltammetry (DPV) was employed to investigate the electrochemical oxidation of catechol. The oxidation peak currents of catechol at Y2O3 (500 °C)/GCE and Y2O3 (800 °C)/GCE showed two stages linear function of concentration (2.0~20.0 × 10-6 mol/L, 20.0~60.0 × 10-6 mol/L). The results indicated that the detection limits were equal to 2.4 × 10-7 mol/L (Y2O3 (500 °C)/GCE) and 7.8 × 10-7 mol/L (Y2O3 (800 °C)/GCE). The study not only provided a method to synthesize metal oxide, but also proposed a promising on-line pH model to study cation exchange kinetics.

Experimental determination of dynamic pseudo-equilibrium moisture content: A practical limit for the drying process.

Simulation and rigorous design of industrial dryers combine a large number of models, which feed three fundamental balances: (1) mass; (2) energy; and (3) quantity of movement of the material through the dryer. Many of these models represent physical phenomena affecting the three balances at the same time, which makes these calculations extremely complex, hence, accurate models are essential. The hypothesis that the kinetic stage of drying of any material culminates in the thermodynamic moisture equilibrium between solid and drying gas has been in effect for many years. However, recent findings show that there is a transition stage between the kinetic stage and the thermodynamic equilibrium, which, experimentally, looks like an equilibrium. The beginning of this transition stage or dynamic pseudo-equilibrium stage would mark the end of the drying kinetics models, which has been named as the dynamic pseudo-equilibrium moisture contents (Xdpe). The non-observance of this phenomenon presupposes a model limited in its prediction capacity, especially in the last stages of drying and even more so at low drying temperatures. As a consequence, sizes of industrial dryers could be underestimated during the simulation and rigorous design process, or underestimate drying times, in batch dryers. On the other hand, the optimal conditions may never be found, during the optimization of existing industrial drying processes. The objective of this work is to present the procedure to determine Xdpe, during the experimental determination of drying curves of any material. Likewise, to propose the practical moisture ratio, which uses Xdpe, instead of the equilibrium moisture, to be used in the modeling of the drying kinetics.•The drying process is divided into three stages: kinetic, transition, and equilibrium.•The dynamic pseudo-equilibrium moisture content divides the kinetic and the transition stages.•The practical moisture ratio should be used in rigorous industrial dryer design calculations.

Ball-milled sulfide iron-copper bimetals based composite permeable materials for Cr (VI) removal: Effects of preparation parameters and kinetics study.

Zero-valent iron (ZVI) and modified ZVI have been investigated extensively for groundwater remediation. However, ZVI based powder was difficult to be applied directly as permeable reactive barrier (PRB) materials due to their low water permeability and usage rate. In this study, sulfide iron-copper bimetal was prepared by ball milling, which is environment-friendly without second contamination. The optimal preparation parameters of sulfide iron-copper bimetal for Cr(VI) removal were determined (Cu/Fe ratio (w/w), 0.018; FeS/Fe ratio (w/w), 0.1213; ball milling speed, 450 rpm; ball milling time, 5 h). A composite permeable material was prepared by sintering a mixture of sulfide iron-copper bimetal, sludge, and kaolin. The parameters for composite permeable material preparation including sludge content and particle size, and sintering time were optimized, which were 60%, 60-75 mesh, and 4 h, respectively. The optimal composite permeable material was characterized by SEM-EDS, XRD, and FTIR. The results demonstrated preparation parameters can affect the hydraulic conductivity and hardness of composite permeable material. High sludge content, small particles size, and moderate sintering time resulted in high permeability of composite permeable material and were beneficial for Cr(VI) removal. The dominant Cr(VI) removal mechanism was reduction, and the reaction followed pseudo-first order kinetics. Conversely, low sludge content and large particle size, and long sintering time lead to low permeability of composite permeable material. Chromate removal was mainly by chemisorption following pseudo-second order kinetics. The hydraulic conductivity and hardness of the optimal composite permeable material achieved 1.732 cm/s and 50, respectively. The results of column experiments indicated that its Cr(VI) removal capacity was 0.54 mg/g, 0.39 mg/g and 0.29 mg/g at pH 5, 7 and 9, respectively. The ratio of Cr(VI) to Cr(III) on composite permeable material surface was similar under acidic and alkaline conditions. This study will provide an effective reactive material of PRB for field application.

Green synthesis of highly efficient and stable copper oxide nanoparticles using an aqueous seed extract of Moringa stenopetala for sunlight-assisted catalytic degradation of Congo red and alizarin red s.

Environmental pollution by organic pollutants because of population growth and industrial expansion is a global concern. Following this, the fabrication of single and efficient nanomaterials for pollution control is highly demanded. Under this study, highly efficient and stable copper oxide nanoparticles (CuO NPs) were synthesized through the green method using Moringa stenopetala seed extract. XRD, UV-vis, FT-IR, and SEM were applied to characterize the synthesized material. From XRD data, the average particle size was found to be 6.556 nm, and the nanoparticles are crystalline in nature. The formation of CuO NPs was demonstrated by FT-IR spectra of Cu-O in different bending vibration bands at 535 cm-1 and 1122 cm-1, as well as stretching vibration of Cu-O at 1640 cm-1. From UV-visible spectroscopic measurements, the energy band gap of greenly synthesized CuO NPs was found to be 1.73 eV. The SEM result shows that the nanoparticles' surfaces are rough, with some of the particles having spherically random orientation. The photodegradation efficiency of green synthesized CuO NPs photocatalyst was found to be 98.35% for Congo red at optimum experimental parameters (initial concentration, 25 mg/L; exposure time, 120 min; catalyst dose, 0.2 g; and pH, 5) and 95.4% for Alizarin Red S at optimum experimental parameters (catalyst dose, 0.25 g; initial concentration, 40 mg/L; exposure time, 120 min; and pH, 4.6). The COD values determined for the degraded product strongly support the complete mineralization of the dyes toward nontoxic materials. Reusability of the catalyst was investigated for five cycles, and the results clearly indicate the green synthesized CuO NPs are highly stable, can be used for several times, and are cost-effective as well. The degradation of Congo red and Alizarin red S on the surface of the CuO NPs follows the MBG kinetic model.

New pyrrolopyridine-based thiazolotriazoles as diabetics inhibitors: enzymatic kinetics and in silico study.

Aim: To synthesize pyrrolopyridine-based thiazolotriazoles as a novel class of α-amylase and α-glucosidase inhibitors and to determine their enzymatic kinetics. Methodology: Pyrrolopyridine-based thiazolotriazole analogs (1-24) were synthesized and characterized through proton nuclear magnetic resonance, carbon-13 nuclear magnetic resonance and high-resolution electron ionization mass spectrometry. Results: All synthesized analogs displayed good inhibitory potential of α-amylase and α-glucosidase ranging 17.65-70.7 µM and 18.15-71.97 µM, respectively, compared with the reference drug, acarbose (11.98 µM and 12.79 µM). Analog 3 was the most potent among the synthesized analogs, having α-amylase and α-glucosidase inhibitory activity at 17.65 and 18.15 µM, respectively. The structure-activity relationship and binding modes of interactions between selected analogs were confirmed via docking and enzymatic kinetics studies. The compounds (1-24) were tested for cytotoxicity against the 3T3 mouse fibroblast cell line and were observed to be nontoxic.

Effective Removal of Glyphosate from Aqueous Systems Using Synthesized PEG-Coated Calcium Peroxide Nanoparticles: Kinetics Study, H2O2 Release Performance and Degradation Pathways.

Glyphosate (N-phosphonomethyl glycine) is a non-selective, broad-spectrum organophosphate herbicide. Its omnipresent application with large quantity has made glyphosate as a problematic contaminant in water. Therefore, an effective technology is urgently required to remove glyphosate and its metabolites from water. In this study, calcium peroxide nanoparticles (nCPs) were functioned as an oxidant to produce sufficient hydroxyl free radicals (·OH) with the presence of Fe2+ as a catalyst using a Fenton-based system. The nCPs with small particle size (40.88 nm) and high surface area (28.09 m2/g) were successfully synthesized via a co-precipitation method. The synthesized nCPs were characterized using transform infrared spectroscopy (FTIR), X-ray diffractometry (XRD), Brunauer-Emmett-Teller analysis (BET), dynamic light scattering (DLS), and field emission scanning electron microscopy (FESEM) techniques. Under the given conditions (pH = 3.0, initial nCPs dosage = 0.2 g, Ca2+/Fe2+ molar ratio = 6, the initial glyphosate concentration = 50 mg/L, RT), 99.60% total phosphorus (TP) removal and 75.10% chemical oxygen demand (COD) removal were achieved within 75 min. The degradation process fitted with the Behnajady-Modirshahla-Ghanbery (BMG) kinetics model. The H2O2 release performance and proposed degradation pathways were also reported. The results demonstrated that calcium peroxide nanoparticles are an efficient oxidant for glyphosate removal from aqueous systems.

Optimization of reactive black 5 decolorization by the newly isolated Saccharomyces cerevisiae X19G2 using response-surface methodology.

In the current investigation, the capacity of different yeast strains to decolorize reactive black 5 (RB-5) was assessed. A comparative study between the different strains demonstrated that Saccharomyces cerevisiae X19G2 exhibited the highest decolorization rate (69.20 ± 1.16%) after 48 h of incubation. This strain was selected to optimize the medium components' concentrations for maximum RB-5 decolorization. Response-surface methodology (RSM) was tested for the most significant parameters (glucose, yeast extract and RB-5 dye concentrations) that were previously determined by Plackett-Burman design. A dye decolorization rate of 99.59 ± 0.24% was achieved within 48 h using a maximum RB-5 concentration (0.15 g/L) with glucose and yeast extract concentrations equalling to 10.5 g/L and 1 g/L, respectively. Experimental data results proved to fit well with the pseudo-second order kinetics model. The phytotoxicity assessment was carried out using Raphanus sativus seeds to determine the toxicity of RB-5 before and after treatment by S. cerevisiae. Results suggested that germination rate and the length of seeds radical irrigated with 0.15 g/L of RB-5 decreased by 30 and 53%, compared to those irrigated with treated solution. Therefore, metabolites derived from decolorization of RB-5 by S. cerevisiae X19G2 were significantly less toxic than the original dye.

Engineered Superabsorbent Nanocomposite Reinforced with Cellulose Nanocrystals for Remediation of Basic Dyes: Isotherm, Kinetic, and Thermodynamic Studies.

In this study, cellulose nanocrystals (CNCs) were produced from pea peels by acid hydrolysis to be used with pectin and acrylic acid (AAc) to form Pectin-PAAc/CNC nanocomposite by γ-irradiation. The structure, morphology, and properties of the nanocomposite were investigated using Fourier transform infrared spectroscopy (FTIR) and atomic force microscopy (AFM) techniques. The nanocomposite hydrogel was used for the removal of methylene blue dye (MB) from wastewater. The results revealed that the presence of CNCs in the polymeric matrix enhances the swelling and adsorption properties of Pectin-PAAc/CNC. The optimum adsorbate concentration is 70 mg/L. The kinetic experimental data were fit by pseudo-first-order (PFO), pseudo-second-order (PSO), and Avrami (Avr) kinetic models. It was found that the kinetic models fit the adsorption of MB well where the correlation coefficients of all kinetic models are higher than 0.97. The Avr kinetic model has the lowest ∆qe (normalized standard deviation) value, making it the most suitable one for describing the adsorption kinetics. The adsorption isotherm of MB by Pectin-PAAc follows the Brouers-Sotolongo model while that by Pectin-PAAc/CNC follows the Langmuir isotherm model. The negative values of ∆G confirmed the spontaneous nature of adsorption, and the positive value of ∆H indicated the endothermic nature of the adsorption.

Mild Hydrothermal Synthesis of 11Å-TA from Alumina Extracted Coal Fly Ash and Its Application in Water Adsorption of Heavy Metal Ions (Cu(II) and Pb(II)).

Non-biodegradable copper (Cu) and lead (Pb) contaminants in water are highly toxic and have series adverse effects. Therefore, it is very important to extract heavy metals from wastewater before it is discharged into the environment. Adsorption is a cost-effective alternative method for wastewater treatment. Choosing a low-cost adsorbent can help reduce the cost of adsorption. In this study, conversion of reside after extracting aluminum (REA) produced by sub-molten salt method transform high-alumina coal fly ash (CFA) into 11Å-tobermorite to adsorb Cu(II) and Pb(II) from aqueous solutions at room temperature. The synthesis of the adsorbent was confirmed using scanning electron microscope (SEM), X-ray diffractometer (XRD) and Brunauer-Emmett-Teller (BET) method surface analysis. To study the adsorption characteristics, factors such as initial Cu(II) and Pb(II) concentration, pH, contact time, adsorption characteristics and temperature were investigated in batch mode. The maximum adsorption capacity of Cu(II) and Pb(II) was 177.1 mg·g-1 and 176.2 mg·g-1, respectively. The Langmuir adsorption model was employed to better describe the isothermal adsorption behavior and confirm the monolayer adsorption phenomenon. The pseudo-second-order kinetic model was used to highlight Cu(II) and Pb(II) adsorption kinetics. Thermodynamic analysis indicated the removal Cu(II) and Pb(II) by TA-adsorbent was a nonspontaneous and exothermic reaction. The obtained results are of great significance to the conversion of industrial waste to low-cost adsorbent for Cu(II) and Pb(II) removal from water.

Human metabolism and kinetics of the UV absorber 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (UV 328) after oral administration.

2-(2H-Benzotriazol-2-yl)-4,6-di-tert-pentylphenol (UV 328; CAS: 25973-55-1) is an ultraviolet light (UV) absorber which belongs to the class of hydroxy phenol benzotriazoles. Therefore, UV 328 is added to plastics and other polymers due to its photostability to prevent discoloration and prolong product stability which may result in an exposure of consumers. However, information about the toxic effects on humans and the human metabolism are still lacking. In the present study, human metabolism pathways of UV 328 and its elimination kinetics were explored. For that purpose, three healthy volunteers were orally exposed to a single dose of 0.3 mg UV 328/kg bodyweight. UV 328 and its metabolites were investigated in blood and urine samples collected until 48 and 72 h after exposure, respectively. Thereby, previously published analytical procedures were applied for the sample analysis using dispersive liquid-liquid microextraction and subsequent measurement via gas chromatography coupled to tandem mass spectrometry with advanced electron ionization. UV 328 was found to be oxidized at its alkyl side chains leading to the formation of hydroxy and/or oxo function with maximum blood concentrations at 8-10 h after exposure for UV 328-6/3-OH, UV 328-4/3-OH and UV 328-4/3-CO. In contrast, a plateau for UV 328-4/3-CO-6/3-OH levels was reached around 10 h post-dosage. The highest blood levels were found for native UV 328 at 8 h after ingestion. Furthermore, biphasic elimination kinetics in blood were revealed for almost all detected metabolites. UV 328 and its metabolites did not occur in blood as conjugates. The renal elimination kinetics were very similar with the kinetics in blood. However, the prominence of the metabolites in urine was somewhat different compared to blood. In contrast, mostly conjugated metabolites occurred for renal elimination. In urine, UV 328-4/3-CO-6/3-OH was found to be the most dominant urinary biomarker followed by UV 328-6/3-OH and UV 328-4/3-OH. In total, approximately 0.1% of the orally administered dose was recovered in urine within 72 h. Although high levels of UV 328 in blood proved good resorption and high systemic availability of the substance in the human body, the urine results revealed a rather low quantitative metabolism and urinary excretion rate. Consequently, biliary excretion as part of the enterohepatic cycle and elimination via feces are assumed to be the preferred pathways instead of renal elimination.

Discovery of Novel HCN4 Blockers with Unique Blocking Kinetics and Binding Properties.

The hyperpolarization-activated cyclic nucleotide-gated 4 (HCN4) channel underlies the pacemaker currents, called "If," in sinoatrial nodes (SANs), which regulate heart rhythm. Some HCN4 blockers such as ivabradine have been extensively studied for treating various heart diseases. Studies have shown that these blockers have diverse state dependencies and binding sites, suggesting the existence of potential chemical and functional diversity among HCN4 blockers. Here we report approaches for the identification of novel HCN4 blockers through a random screening campaign among 16,000 small-molecule compounds using an automated patch-clamp system. These molecules exhibited various blockade profiles, and their blocking kinetics and associating amino acids were determined by electrophysiological studies and site-directed mutagenesis analysis, respectively. The profiles of these blockers were distinct from those of the previously reported HCN channel blockers ivabradine and ZD7288. Notably, the mutagenesis analysis showed that blockers with potencies that were increased when the channel was open involved a C478 residue, located at the pore cavity region near the cellular surface of the plasma membrane, while those with potencies that were decreased when the channel was open involved residues Y506 and I510, located at the intracellular region of the pore gate. Thus, this study reported for the first time the discovery of novel HCN4 blockers by screening, and their profiling analysis using an automated patch-clamp system provided chemical tools that will be useful to obtain unique molecular insights into the drug-binding modes of HCN4 and may contribute to the expansion of therapeutic options in the future.

Polydopamine-Assisted Rapid One-Step Immobilization of L-Arginine in Capillary as Immobilized Chiral Ligands for Enantioseparation of Dansyl Amino Acids by Chiral Ligand Exchange Capillary Electrochromatography.

Herein, a novel L-arginine (L-Arg)-modified polydopamine (PDA)-coated capillary (PDA/L-Arg@capillary) was firstly fabricated via the basic amino-acid-induced PDA co-deposition strategy and employed to constitute a new chiral ligand exchange capillary electrochromatography (CLE-CEC) method for the high-performance enantioseparation of D,L-amino acids (D,L-AAs) with L-Arg as the immobilized chiral ligand coordinating with the central metal ion Zn(II) as running buffer. Assisted by hydrothermal treatment, the robust immobilization of L-Arg on the capillary inner wall could be facilely achieved within 1 h, prominently improving the synthesis efficiency and simplifying the preparation procedure. The successful preparation of PDA/L-Arg coatings in the capillary was systematically characterized and confirmed using several methods. In comparison with bare and PDA-functionalized capillaries, the enantioseparation capability of the presented CLE-CEC system was significantly enhanced. Eight D,L-AAs were completely separated and three pairs were partially separated under the optimal conditions. The prepared PDA/L-Arg@capillary showed good repeatability and stability. The potential mechanism of the greatly enhanced enantioseparation performance obtained by PDA/L-Arg@capillary was also explored. Moreover, the proposed method was further utilized for studying the enzyme kinetics of L-glutamic dehydrogenase, exhibiting its promising prospects in enzyme assays and other related applications.

Quasi-Classical Trajectory Study of the CN + NH3 Reaction Based on a Global Potential Energy Surface.

Based on a combination of valence-bond and molecular mechanics functions which were fitted to high-level ab initio calculations, we constructed an analytical full-dimensional potential energy surface, named PES-2020, for the hydrogen abstraction title reaction for the first time. This surface is symmetrical with respect to the permutation of the three hydrogens in ammonia, it presents numerical gradients and it improves the description presented by previous theoretical studies. In order to analyze its quality and accuracy, stringent tests were performed, exhaustive kinetics and dynamics studies were carried out using quasi-classical trajectory calculations, and the results were compared with the available experimental evidence. Firstly, the properties (geometry, vibrational frequency and energy) of all stationary points were found to reasonably reproduce the ab initio information used as input; due to the complicated topology with deep wells in the entrance and exit channels and a "submerged" transition state, the description of the intermediate complexes was poorer, although it was adequate to reasonably simulate the kinetics and dynamics of the title reaction. Secondly, in the kinetics study, the rate constants simulated the experimental data in the wide temperature range of 25-700 K, improving the description presented by previous theoretical studies. In addition, while previous studies failed in the description of the kinetic isotope effects, our results reproduced the experimental information. Finally, in the dynamics study, we analyzed the role of the vibrational and rotational excitation of the CN(v,j) reactant and product angular scattering distribution. We found that vibrational excitation by one quantum slightly increased reactivity, thus reproducing the only experimental measurement, while rotational excitation strongly decreased reactivity. The scattering distribution presented a forward-backward shape, associated with the presence of deep wells along the reaction path. These last two findings await experimental confirmation.

Removal of aniline from water by an Fe(II)-nano-Fe3O4@PAC heterogeneous catalyst in a Fenton-like process.

Aniline is a toxic chemical, and in many industries it is degraded by Fenton processes. In this study, an Fe(II)-nano-Fe3O4@PAC heterogeneous Fenton catalyst (MFC) was prepared with a coprecipitation and impregnation method, which is simple, efficient and cost effective. The results of the magnetic performance tests showed that the MFC has typical ferromagnetism properties. Nano-Fe3O4 was found both on the surface and inside the pores of the powdered activated carbon (PAC). MFC was found to be an efficient catalyst in the Fenton-like process for aniline degradation. The optimal conditions were obtained by the orthogonal experimental method. The results showed that under the optimal conditions (pH = 3.00, temperature = 20°C, concentration of MFC = 1.0 g/L, concentration of H2O2 = 0.27 g/L), the 5 mg/L aniline solution degradation ratio reached 91.2% and the mineralization ratio reached 75.77% in 30 min. In addition, kinetics studies indicated that the aniline degradation process follows a pseudo-first-order kinetics model. No refractory intermediate such as azobenzene, was found during the reaction. The pH value is an important factor in aniline solution degradation. This result indicates that in addition to the surface catalytic reaction, the Fenton reaction also occurs in solution. Fe2+/Fe3+ on the MFC surface and Fe2+/Fe3+ in solution both affect aniline degradation. This catalyst has the advantage of being easily magnetically separated from the aqueous phase. It has useful application prospects in solving organic industrial wastewater pollutions in developing countries because of its cost-effectiveness.

Intrinsic stability study of L-α-glycerylphosphorylcholine with HPLC method development and validation.

L-α-Glycerylphosphorylcholine (L-α-GPC) is effective to control the symptoms of cognitive decline for the patients of Alzheimer's disease. In this study, an HPLC method coupled with a refractive index detector was developed to evaluate the intrinsic stability of L-α-GPC. The separation of L-α-GPC and its major potential degradation products was achieved on a normal-phase silica gel column (4.6 mm × 250 mm) with the mobile phase consisting of methanol-20 mM ammonium formate aqueous solution (pH 3.2) (65:35, v/v) in isocratic mode. The HPLC method was validated satisfactorily with respect to precision, accuracy and robustness. It is found that L-α-GPC is stable under the photolytic, thermal, oxidative and acidic conditions, while relatively sensitive to alkaline condition due to the specific breakage of phosphate ester bond in the moiety of L-α-GPC. A preliminary kinetics study for the alkaline degradation was conducted with the corresponding kinetics parameters obtained. It can be concluded that the developed HPLC method is capable of distinguishing the stability difference between the two phosphate ester bonds characterized on the L-α-GPC chemical structure.

Kinetic analysis and pyrolysis behaviour of waste biomass towards its bioenergy potential.

The present study addressed the kinetics characteristics and pyrolysis behaviour of waste biomass Azadirachta indica (NM) and Phyllanthus emblica kernel (AM) in a thermogravimetric analyzer. Six model-free techniques such as Kissinger-Akahira-Sunose, Distributed Activation Energy Model, Friedman, Coats-Redfern, Ozawa-Flynn-Wall, Vyazovkin and Criado method were employed to evaluate the kinetic parameters at five varying heating rates (10-50 °C min-1). The physicochemical inspection directed that both the biomass had excellent prospects to produce energy and finest chemicals. FTIR study pointed strong evidence of moisture, protein, acid, and aromatics. The average apparent activation energy was found to be 176.66, 193.67, 196.06, 177.32 and 204.23 kJ mol-1 for NM and 184.77, 195.10, 189.95, 186.46, 184.57 kJ mol-1 for AM for KAS, OFW, FM, DAEM and VZ respectively. Further, master plot and thermodynamic study of AM and NM revealed that pyrolysis went through various reaction mechanisms at the time of pyrolysis.

Triterpenic Acids as Non-Competitive α-Glucosidase Inhibitors from Boswellia elongata with Structure-Activity Relationship: In Vitro and In Silico Studies.

Fourteen triterpene acids, viz., three tirucallane-type (1-3), eight ursane-type (4-11), two oleanane-type (12, 13) and one lupane type (21), along with boswellic aldehyde (14), α-amyrine (15), epi-amyrine (16), straight chain acid (17), sesquiterpene (19) and two cembrane-type diterpenes (18, 20) were isolated, first time, from the methanol extract of Boswellia elongata resin. Compound (1) was isolated for first time as a natural product, while the remaining compounds (2‒21) were reported for first time from B. elongata. The structures of all compounds were confirmed by advanced spectroscopic techniques including mass spectrometry and also by comparison with the reported literature. Eight compounds (1-5, 11, 19 and 20) were further screened for in vitro α-glucosidase inhibitory activity. Compounds 3-5 and 11 showed significant activity against α-glucosidase with IC50 values ranging from 9.9-56.8 µM. Compound 4 (IC50 = 9.9 ± 0.48 µM) demonstrated higher inhibition followed by 11 (IC50 = 14.9 ± 1.31 µM), 5 (IC50 = 20.9 ± 0.05 µM) and 3 (IC50 = 56.8 ± 1.30 µM), indicating that carboxylic acid play a key role in α-glucosidase inhibition. Kinetics studies on the active compounds 3-5 and 11 were carried out to investigate their mechanism (mode of inhibition and dissociation constants Ki). All compounds were found to be non-competitive inhibitors with Ki values in the range of 7.05 ± 0.17-51.15 ± 0.25 µM. Moreover, in silico docking was performed to search the allosteric hotspot for ligand binding which is targeted by our active compounds investigates the binding mode of active compounds and it was identified that compounds preferentially bind in the allosteric binding sites of α-glucosidase. The results obtained from docking study suggested that the carboxylic group is responsible for their biologic activities. Furthermore, the α-glucosidase inhibitory potential of the active compounds is reported here for the first time.

Kinetic estimation of solid state transition during isothermal and grinding processes among efavirenz polymorphs.

Investigation into the solid-state transition among drug polymorphs has been more intense lately. Many factors induce the transformation of polymorphs during manufacturing processes. Efavirenz (EFV), an AIDS therapy drug, has more than 23 polymorphs, but very little information has been reported on them. This study aimed to perform a characterisation of EFV polymorph properties and to predict the kinetics and mechanism of the polymorphic transformation of EFV during manufacturing processes. The bimorphism study was conducted by Differential Scanning Calorimetry (DSC) thermal analysis. The phase transition kinetics of the polymorphs was monitored by X-ray powder diffraction and the quantification of concomitant polymorphs was examined using Rietveld refinement with MAUD ver. 2.7 as a software aid. To predict the solid-state transition, correlation coefficients of solid-state kinetic models were fitted to the experimental data. The results show that Form I and Form II of EFV were thermodynamically shown to be monotropy related. By fitting the experimental data, it was found that isothermal treatment had the best model fit with the phase boundary reaction in the two-dimensional model (G2). Accordingly, by employing mechanical treatment (grinding), it was predicted that the transition mechanism is a second-ordered reaction (R2). The activation energy of the transition during isothermal treatment calculated by the Arrhenius plot was found to be 23.051 kJ mol-1; the half-lif of Form II at ambient temperature was 428.05 min (~7.1 h).

A novel and simple oral colon-specific drug delivery system based on the pectin/modified nano-carbon sphere nanocomposite gel films.

The 3-aminopropyltriethoxysilane modified nano-carbon sphere (MNCS) was added into pectin-Ca2+ film to improve the controlled release properties of the pectin-based oral colon-specific drug delivery system (OCDDS). The FT-IR measurements indicated the successful modification of nano-carbon sphere via silylation reaction and the electrostatic interaction between the pectin molecules and MNCS in the composite film. The FE-SEM showed the pore structure when the MNCS was mingled with the pectin. The 5-fluorouracil (5-FU) was employed as the drug model and the controlled release properties of the corresponding OCDDSs were determined. The values of the encapsulation efficiency ranged from 30.1% to 52.6%. All composite film based OCDDSs presented higher encapsulation efficiency than single pectin-Ca2+ based OCDDS. The drug release studies emerged that almost all the OCDDSs from composite films presented better release properties than single pectin-Ca2+ based OCDDS. The sample C revealed best release performance with the cumulative release rate of 32.17%, 22.77% and 63.89% in the simulated gastric fluid, small intestinal fluid and colon fluid, respectively. In addition, the kinetics studies were performed to analyze the release data. The cytotoxicity assay indicated good biocompatibility of the composite carriers.