Previous studies have reported that compounds bearing an arylamide linked to a heterocyclic planar ring have successfully inhibited the hemopexin-like domain (PEX9) of matrix metalloproteinase 9 (MMP9). PEX9 has been suggested to be more selectively targeted than MMP9's catalytic domain in a degrading extracellular matrix under some pathologic conditions, especially in cancer. In this study, we aim to synthesize and evaluate 10 arylamide compounds as MMP9 inhibitors through an enzymatic assay as well as a cellular assay. The mechanism of inhibition for the most active compounds was investigated via molecular dynamics simulation (MD). Molecular docking was performed using AutoDock4.0 with PEX9 as the protein model to predict the binding of the designed compounds. The synthesis was carried out by reacting aniline derivatives with 3-bromopropanoyl chloride using pyridine as the catalyst at room temperature. The MMP9 assay was conducted using the FRET-based MMP9 kits protocol and gelatin zymography assay. The cytotoxicity assay was done using the MTT method, and the MD simulation was performed using AMBER16. Assay on MMP9 demonstrated activities of three compounds (2, 7, and 9) with more than 50% inhibition. Further inhibition on MMP9 expressed by 4T1 showed that two compounds (7 and 9) inhibited its gelatinolytic activity more than 50%. The cytotoxicity assay against 4T1 cells results in the inhibition of the cell growth with an EC50 of 125 μM and 132 μM for 7 and 9, respectively. The MD simulation explained a stable interaction of 7 and 9 in PEX9 at 100 ns with a free energy of binding of -8.03 kcal/mol and -6.41 kcal/mol, respectively. Arylamides have potential effects as selective MMP9 inhibitors in inhibiting breast cancer cell progression.
The considerable increase in world energy consumption owing to rising global population, intercontinental transportation and industrialization has posed numerous environmental concerns. Particularly, in order to meet the required electricity supply, thermal power plants for electricity generation are widely used in many countries. However, an annually excessive quantity of waste fly ash up to 1 billion tones was globally discarded from the combustion of various carbon-containing feedstocks in thermoelectricity plants. About half of the industrially generated fly ash is dumped into landfills and hence causing soil and water contamination. Nonetheless, fly ash still contains many valuable components and possesses outstanding physicochemical properties. Utilizing waste fly ash for producing value-added products has gained significant interests. Therefore, in this work, we reviewed the current implementation of fly ash-derived materials, namely, zeolite and geopolymer as efficient adsorbents for the environmental treatment of flue gas and polluted water. Additionally, the usage of fly ash as a catalyst support for the photodegradation of organic pollutants and reforming processes for the corresponding wastewater remediation and H2 energy generation is thoroughly covered. In comparison with conventional carbon-based adsorbents, fly ash-derived geopolymer and zeolite materials reportedly exhibited greater heavy metal ions removal and reached the maximum adsorption capacity of about 150 mg g-1. As a support for biogas reforming process, fly ash could enhance the activity of Ni catalyst with 96% and 97% of CO2 and CH4 conversions, respectively.
The issue of environmental pollution has been worsened by the emergence of new contaminants whose morphology is yet to be fully understood . Several techniques have been adopted to mitigate the pollution effects of these emerging contaminants, and bioremediation involving plants, microbes, or enzymes has stood out as a cost-effective and eco-friendly approach. Enzyme-mediated bioremediation is a very promising technology as it exhibits better pollutant degradation activity and generates less waste. However, this technology is subject to challenges like temperature, pH, and storage stability, in addition to recycling difficulty as it is arduous to isolate them from the reaction media. To address these challenges, the immobilization of enzymes has been successfully applied to ameliorate the activity, stability, and reusability of enzymes. Although this has significantly increased the uses of enzymes over a wide range of environmental conditions and facilitated the use of smaller bioreactors thereby saving cost, it still comes with additional costs for carriers and immobilization. Additionally, the existing immobilization methods have their individual limitations. This review provides state-of-the-art information to readers focusing on bioremediation using enzymes. Different parameters such as: the sustainability of biocatalysts, the ecotoxicological evaluation of transformation contaminants, and enzyme groups used were reviewed. The efficacy of free and immobilized enzymes, materials and methods for immobilization, bioreactors used, challenges to large-scale implementation, and future research needs were thoroughly discussed.
This study aims to improve the quality of fuel with high calorific value namely Sfuel - a commercial high-quality refuse-derived fuel (RDF) from hazardous waste via modifying the process design and operating parameters of thermal conversion process. The study analyses key parameters of RDF quality, such as calorific value and heavy metal content, before and after process modifications based on the combination of experimental and simulation using Aspen Plus. In this study, the temperature and pressure of the simulation system are varied from 100 to 700 °C and from 1 to 5 bar, respectively. Findings indicate that there are a total of eleven heavy metals and 179 volatile compounds in the "Sfuels". The quality of the targeted product is greatly improved by the metal evaporation at high temperatures and pressures. However, the calorific value of RDF significantly decreases at 700 °C due to a large amount of the carbon content being evaporated. Although the carbon content at high temperatures is significantly lost, the heat from the vapour stream reactor outlet, which is reused to preheat the nitrogen gas stream supplied to the system, reduces energy consumption while improving the thermal conversion efficiency of the system. Besides, low pressure along with high temperature are not the optimal conditions for quality Sfuels improvement by thermal conversion. Results also indicate that electric heating is more economically efficient than natural gas heating.
The study explores co-gasification of palm oil decanter cake and alum sludge, investigating the correlation between input variables and syngas production. Operating variables, including temperature (700-900 °C), air flow rate (10-30 mL/min), and particle size (0.25-2 mm), were optimized to maximize syngas production using air as the gasification agent in a fixed bed horizontal tube furnace reactor. Response Surface Methodology with the Box-Behnken design was used employed for optimization. Fourier Transformed Infra-Red (FTIR) and Field Emission Scanning Electron Microscopic (FESEM) analyses were used to analyze the char residue. The results showed that temperature and particle size have positive effects, while air flow rate has a negative effect on the syngas yield. The optimal CO + H2 composition of 39.48 vol% was achieved at 900 °C, 10 mL/min air flow rate, and 2 mm particle size. FTIR analysis confirmed the absence of C─Cl bonds and the emergence of Si─O bonds in the optimized char residue, distinguishing it from the raw sample. FESEM analysis revealed a rich porous structure in the optimized char residue, with the presence of calcium carbonate (CaCO3) and aluminosilicates. These findings provide valuable insights for sustainable energy production from biomass wastes.
A large number of rice agronomic traits are complex, multi factorial and polygenic. As the mechanisms and genes determining grain size and yield are largely unknown, the identification of regulatory genes related to grain development remains a preeminent approach in rice genetic studies and breeding programs. Genes regulating cell proliferation and expansion in spikelet hulls and participating in endosperm development are the main controllers of rice kernel elongation and grain size. We review here and discuss recent findings on genes controlling rice grain size and the mechanisms, epialleles, epigenomic variation, and assessment of controlling genes using genome-editing tools relating to kernel elongation.
Fevicordin-A (FevA) isolated from Phaleria macrocarpa (Scheff) Boerl. seeds was evaluated for its potential anticancer activity by in vitro and in silico approaches. Cytotoxicity studies indicated that FevA was selective against cell lines of human breast adenocarcinoma (MCF-7) with an IC50 value of 6.4 µM. At 11.2 µM, FevA resulted in 76.8% cell death of T-47D human breast cancer cell lines. Critical pharmacophore features amongst human Estrogen Receptor-α (hERα) antagonists were conserved in FevA with regard to a hypothesis that they could make notable contributions to its pharmacological activity. The binding stability as well as the dynamic behavior of FevA towards the hERα receptor in agonist and antagonist binding sites were probed using molecular dynamics (MD) simulation approach. Analysis of MD simulation suggested that the tail of FevA was accountable for the repulsion of the C-terminal of Helix-11 (H11) in both agonist and antagonist receptor forms. The flexibility of loop-534 indicated the ability to disrupt the hydrogen bond zipper network between H3 and H11 in hERα. In addition, MM/GBSA calculation from the molecular dynamic simulations also revealed a stronger binding affinity of FevA in antagonistic action as compared to that of agonistic action. Collectively, both the experimental and computational results indicated that FevA has potential as a candidate for an anticancer agent, which is worth promoting for further preclinical evaluation.
The tenacious thirst for fuel-saving and desirable physical and mechanical properties of the materials have compelled researchers to focus on a new generation of aluminum hybrid composites for automotive and aircraft applications. This work investigates the microhardness behavior and microstructural characterization of aluminum alloy (Al 7075)-titanium carbide (TiC)-graphite (Gr) hybrid composites. The hybrid composites were prepared via the powder metallurgy technique with the amounts of TiC (0, 3, 5, and 7 wt.%), reinforced to Al 7075 + 1 wt.% Gr. The microstructural characteristics were investigated by optical microscopy, scanning electron microscopy (SEM), X-ray diffraction (XRD) and energy dispersive X-ray spectroscopy (EDS) elemental mapping. A Box Behnken design (BBD) response surface methodology (RSM) approach was utilized for modeling and optimization of density and microhardness independent parameters and to develop an empirical model of density and microhardness in terms of process variables. Effects of independent parameters on the responses have been evaluated by analysis of variance (ANOVA). The density and microhardness of the Al 7075-TiC-Gr hybrid composites are found to be increased by increasing the weight percentage of TiC particles. The optimal conditions for obtaining the highest density and microhardness are estimated to be 6.79 wt.% TiC at temperature 626.13 °C and compaction pressure of 300 Mpa.
The removal of impurities from water or wastewater by the membrane filtration process has become more reliable due to good hydraulic performance and high permeate quality. The filterability of the membrane can be improved by having a material with a specific pore structure and good hydrophilic properties. This work aims at preparing a polyvinylidene fluoride (PVDF) membrane incorporated with phospholipid in the form of a 2-methacryloyloxyethyl phosphorylcholine, polymeric additive in the form of polyvinylpyrrolidone, and its combination with inorganic nanosilica from a renewable source derived from bagasse. The resulting membrane morphologies were analyzed by using scanning electron microscopy. Furthermore, atomic force microscopy was performed to analyze the membrane surface roughness. The chemical compositions of the resulting membranes were identified using Fourier transform infrared. A lab-scale cross-flow filtration system module was used to evaluate the membrane's hydraulic and separation performance by the filtration of humic acid (HA) solution as the model contaminant. Results showed that the additives improved the membrane surface hydrophilicity. All modified membranes also showed up to five times higher water permeability than the pristine PVDF, thanks to the improved structure. Additionally, all membrane samples showed HA rejections of 75-90%.
The combined effect of design control factors on the response variables gives valuable information for geometric design optimization of the compound parabolic concentrator. This study presents the data related to the statistical modeling and analysis of variance for aperture width and height of a low concentration symmetric compound parabolic concentrator designed for photovoltaic applications. The design matrix was generated using the response surface modeling approach. The geometric design equations of the proposed concentrator were developed and solved analytically using MATLAB. The empirical models were developed to establish relationships between the control factors and response variables of the proposed system. The analysis of variance was conducted for two significant response variables. The developed statistical models can be used to predict the selected response variables within the permissible range. The presented data can be used for statistical modeling and design optimization of the two-dimensional symmetric compound parabolic concentrator.
Polypropylene composites find widespread application in industries, including packaging, plastic parts, automotive, textiles, and specialized devices like living hinges known for their remarkable flexibility. This study focuses on the manufacturing of polypropylene composite specimens by incorporating varying weight percentages of fly ash particles with polypropylene using a twin-screw extruder and injection molding machine. The composites were comprehensively tested, evaluating tensile, compressive, and flexural strength, solid-state and polymer melt properties, modulus, damping, and thermal response. The findings reveal that the compressive strength of polypropylene increases up to 2 wt% of added fly ash particles and subsequently exhibits a slight decline. Tensile strength demonstrates an increase up to 1 wt% of fly ash, followed by a decrease with a 2 wt% addition, and then a subsequent increase. Flexural strength shows improvement up to 3 wt% fly ash addition before declining. The storage modulus curve is categorized into three regions: the glassy region (up to 0 °C), the glass transition region (0-50 °C), and the glass transition region of polypropylene (>50 °C), each corresponding to different molecular motions. Weight loss curves exhibit similar trends, indicating uniform pyrolysis behavior attributed to consistent chemical bonds. Plastic degradation commences around 440 °C and concludes near 550 °C. Additionally, elemental mapping of fly ash composition identified various elements such as O, Si, K, Mg, Ca, Cl, Na, P, Al, Fe, S, Cu, Ti, and Ni. These findings offer valuable insights into the mechanical and thermal properties of polypropylene composites reinforced with fly ash, rendering them suitable for a wide range of industrial applications necessitating strength and durability across temperature variations.
An emerging contaminant of concern in aqueous streams is naproxen. Due to its poor solubility, non-biodegradability, and pharmaceutically active nature, the separation is challenging. Conventional solvents employed for naproxen are toxic and harmful. Ionic liquids (ILs) have attracted great attention as greener solubilizing and separating agent for various pharmaceuticals. ILs have found extensive usage as solvents in nanotechnological processes involving enzymatic reactions and whole cells. The employment of ILs can enhance the effectiveness and productivity of such bioprocesses. To avoid cumbersome experimental screening, in this study, conductor like screening model for real solvents (COSMO-RS) was used to screen ILs. Thirty anions and eight cations from various families were chosen. Activity coefficient at infinite dilution, capacity, selectivity, performance index, molecular interactions using σ-profiles and interaction energies were used to make predictions about solubility. According to the findings, quaternary ammonium cations, highly electronegative, and food-grade anions will form excellent ionic liquid combinations for solubilizing naproxen and hence will be better separating agents. This research will contribute easy designing of ionic liquid-based separation technologies for naproxen. In different separation technologies, ionic liquids can be employed as extractants, carriers, adsorbents, and absorbents.
Combustion of palm oil decanter cake (PODC) is a propitious alternative waste to energy means. However, the mono-combustion of PODC prompt severe ash slagging behavior which give rise to reduction in heat transfer and also shorten the lifespan of combustion reactors. In this study, alum sludge (AS) was introduced at different proportion of 30%, 50% and 70% to revamp the slagging characteristics of PODC during combustion. The addition of AS improved ash fusion temperature of PODC during co-combustion as ash fusion temperature increased significantly under high AS dosage. Slagging and fouling indices showed that at 50% AS addition, slagging tendency of the co-combustion ashes can be ignored. The predictive model for PODC-AS combustion showed good correlation coefficient with 0.89. Overall, co-combustion of PODC and AS is an ideal ash related problem-solving route. The proposed PODC slagging preventive method by AS was based on: (1) limited amount of aluminum content in PODC-AS system resulted in development of refractory ash (2) reduction in proportion of basic oxide which act as ash bonding glue played important role in the regulation of slagging (3) reduction of cohesive bond by formation of spongy and porous structure which prevented ash slagging.
In developing countries like India, an economically viable and ecologically approachable strategy is required to safeguard the drinking water. Excessive fluoride intake through drinking water can lead to dental fluorosis, skeletal fluorosis, or both. The present study has been under with an objective to investigate the feasibility of using cellulose derived from coconut fiber as an adsorbent under varying pH conditions for fluoride elimination from water. The assessment of equilibrium concentration of metal ions using adsorption isotherms is an integral part of the study. This present finding indicates the considerable effect of variation of adsorbent dosages on the fluoride removal efficiency under constant temperature conditions of 25 ± 2 °C with a contact period of 24 h. It is pertinent to mention that maximum adsorption of 88% has been observed with a pH value of 6 with 6 h time duration with fluoride dosage of 50 mg/L. The equilibrium concentration dwindled to 0.4 mg/L at fluoride concentration of 20 mg/L. The Langmuir model designates the adsorption capacity value of 2.15 mg/L with initial fluoride concentration of 0.21 mg/g with R2 value of 0.660. Similarly, the adsorption capacity using Freundlich isotherms is found to be 0.58 L/g and 0.59 L/g with fluoride concentration of 1.84 mg/L and 2.15 mg/L respectively. The results from the present study confirm that coconut fiber possesses appropriate sorption capabilities of fluoride ion but is a pH dependent phenomenon. The outcomes of the study indicate the possible use of cellulose extracted from waste coconut fiber as a low-cost fluoride adsorbent. The present study can be well implemented on real scale systems as it will be beneficial economically as well as environmentally.
Metallic nanoparticles (NPs) are of particular interest as antimicrobial agents in water and wastewater treatment due to their broad suppressive range against bacteria, viruses, and fungi commonly found in these environments. This review explores the potential of different types of metallic NPs, including zinc oxide, gold, copper oxide, and titanium oxide, for use as effective antimicrobial agents in water and wastewater treatment. This is due to the fact that metallic NPs possess a broad suppressive range against bacteria, viruses, as well as fungus. In addition to that, NPs are becoming an increasingly popular alternative to antibiotics for treating bacterial infections. Despite the fact that most research has been focused on silver NPs because of the antibacterial qualities that are known to be associated with them, curiosity about other metallic NPs as potential antimicrobial agents has been growing. Zinc oxide, gold, copper oxide, and titanium oxide NPs are included in this category since it has been demonstrated that these elements have antibacterial properties. Inducing oxidative stress, damage to the cellular membranes, and breakdowns throughout the protein and DNA chains are some of the ways that metallic NPs can have an influence on microbial cells. The purpose of this review was to engage in an in-depth conversation about the current state of the art regarding the utilization of the most important categories of metallic NPs that are used as antimicrobial agents. Several approaches for the synthesis of metal-based NPs were reviewed, including physical and chemical methods as well as "green synthesis" approaches, which are synthesis procedures that do not involve the employment of any chemical agents. Moreover, additional pharmacokinetics, physicochemical properties, and the toxicological hazard associated with the application of silver NPs as antimicrobial agents were discussed.
The diverse nature of polymers with attractive properties has replaced the conventional materials with polymeric composites. The present study was sought to evaluate the wear performance of thermoplastic-based composites under the conditions of different loads and sliding speeds. In the present study, nine different composites were developed by using low-density polyethylene (LDPE), high-density polyethylene (HDPE) and polyethylene terephthalate (PET) with partial sand replacements i.e., 0, 30, 40, and 50 wt%. The abrasive wear was evaluated as per the ASTM G65 standard test for abrasive wear through a dry-sand rubber wheel apparatus under the applied loads of 34.335, 56.898, 68.719, 79.461 and 90.742 (N) and sliding speeds of 0.5388, 0.7184, 0.8980, 1.0776 and 1.4369 (m/s). The optimum density and compressive strength were obtained to be 2.0555 g/cm3 and 46.20 N/mm2, respectively for the composites HDPE60 and HDPE50 respectively. The minimum value of abrasive wear were found to 0.02498, 0.03430, 0.03095, 0.09020 and 0.03267 (cm3) under the considered loads of 34.335, 56.898, 68.719, 79.461 and 90.742 (N), respectively. Moreover, the composites LDPE50, LDPE100, LDPE100, LDPE50PET20 and LDPE60 showed a minimum abrasive wear of 0.03267, 0.05949, 0.05949, 0.03095 and 0.10292 at the sliding speeds of 0.5388, 0.7184, 0.8980, 1.0776 and 1.4369 (m/s), respectively. The wear response varied non-linearly with the conditions of loads and sliding speeds. Micro-cutting, plastic deformations, fiber peelings, etc. were included as the possible wear mechanism. The possible correlations between wear and mechanical properties, and throughout discussions for wear behaviors through the morphological analyses of the worn-out surfaces were provided.
Increased reports of oseltamivir (OTV)-resistant strains of the influenza virus, such as the H274Y mutation on its neuraminidase (NA), have created some cause for concern. Many studies have been conducted in the attempt to uncover the mechanism of OTV resistance in H274Y NA. However, most of the reported studies on H274Y focused only on the drug-bound system, so the direct effects of the mutation on NA itself prior to drug binding still remain unclear. Therefore, molecular dynamics simulations of NA in apo form, followed by principal component analysis and interaction energy calculations, were performed to investigate the structural changes of the NA binding site as a result of the H274Y mutation. It was observed that the disruption of the NA binding site due to the H274Y mutation was initiated by the repulsive effect of Y274 on the 250-loop, which in turn altered the hydrogen-bonding network around residue 274. The rotated W295 side chain caused the upward movement of the 340-loop. Consequently, sliding box docking results suggested that the binding pathway of OTV was compromised because of the disruption of this binding site. This study also highlighted the importance of the functional group at C6 of the sialic acid mimicry. It is hoped that these results will improve the understanding of OTV resistance and shed some light on the design of a novel anti-influenza drug.
ProBiS is a new method to identify the binding site of protein through local structural alignment against the nonredundant Protein Data Bank (PDB), which may result in unique findings compared to the energy-based, geometry-based, and sequence-based predictors. In this work, binding sites of Hemagglutinin (HA), which is an important target for drugs and vaccines in influenza treatment, have been revisited by ProBiS. For the first time, the identification of conserved binding sites by local structural alignment across all subtypes and strains of HA available in PDB is presented. ProBiS finds three distinctive conserved sites on HA's structure (named Site 1, Site 2, and Site 3). Compared to other predictors, ProBiS is the only one that accurately defines the receptor binding site (Site 1). Apart from that, Site 2, which is located slightly above the TBHQ binding site, is proposed as a potential novel conserved target for membrane fusion inhibitor. Lastly, Site 3, located around Helix A at the stem domain and recently targeted by cross-reactive antibodies, is predicted to be conserved in the latest H7N9 China 2013 strain as well. The further exploration of these three sites provides valuable insight in optimizing the influenza drug and vaccine development.
Thirty derivatives of flavone hydrazone (5-34) had been synthesized through a five-step reaction and screened for their α-glucosidase inhibition activity. Chalcone 1 was synthesized through aldol condensation then subjected through oxidative cyclization, esterification, and condensation reaction to afford the final products. The result for baker's yeast α-glucosidase (EC 3.2.1.20) inhibition assay showed that all compounds are active with reference to the IC50 value of the acarbose (standard drug) except for compound 3. Increase in activity observed for compounds 2 to 34 clearly highlights the importance of flavone, hydrazide and hydrazone linkage in suppressing the activity of α-glucosidase. Additional functional group on N-benzylidene moiety further enhances the activity significantly. Compound 5 (15.4 ± 0.22 μM), a 2,4,6-trihydroxy substituted compound, is the most active compound in the series. Other compounds which were found to be active are those having chlorine, fluorine, and nitro substituents. Compounds with methoxy, pyridine, and methyl substituents are weakly active. Further studies showed that they are not active in inhibiting histone deacetylase activity and do not possess any cytotoxic properties. QSAR model was being developed to further identify the structural requirements contributing to the activity. Using Discovery Studio (DS) 2.5, various 2D descriptors were being used to develop the model. The QSAR model is able to predict the pIC50 and could be used as a prediction tool for compounds having the same skeletal framework. Molecular docking was done for all compounds using homology model of α-glucosidase to identify important binding modes responsible for inhibition activity.
Environmental applications of graphene (GN) are limited by the occurrence of aggregation. Herein, graphene oxide (GO) was synthesized, reduced to GN by ascorbic acid, and intercalated with cetyltrimethylammonium bromide (CTAB). GN-CTAB was characterized by Boehm's titration, N2 adsorption/desorption, Fourier transform infrared spectroscopy, Raman spectroscopy, Fluorescence spectrophotometry, X-ray diffraction and Scanning electron microscopy. Then, GN-CTAB was used for the adsorptive removal of acid red 265 (AR265) and acid orange 7 (AO7) dyes from water both under batch and column operation. Under batch operation, the effect of pH, adsorbent dosage, initial dye concentration, contact time and temperature on dyes adsorption were assessed. Adsorption isotherms, kinetics, and thermodynamics were analyzed systematically. Regarding the fixed bed operation, the effect of both the bed height and flow rate were studied and experimental results fitted to the Thomas and BDST models. Then, the bed loss capacity along five adsorption-regeneration cycles was determined in order to further approach the practical application of GN-CTAB for wastewater treatment, namely for the removal of dyes.