Conformational flexibility decreased due to Y67F and F82H mutations in cytochrome c: Molecular dynamics simulation studies

Cytochrome c (cyt c), a mitochondrial protein, has dual functions in controlling both cellular energetic metabolism and apoptosis (programmed cell death). During apoptosis, cyt c (Fe³⁺) released into the cytosol initiates caspase activation leading to apoptosis. Since, X-ray crystallography gives only the static structure, we report here the dynamic behavior of holo and apo wild type (WT), Y67F and F82H mutant cyt c's (Fe³⁺) in their apoptotic states. Four nanosecond MD simulations were run for holo WT, Y67F and F82H cyt c's with and without FeS (Met-80) bond and also for apo WT and mutated cyt c's (Y67F and F82H) in water using GROMOS96 force field. Mutations of Y67F and F82H resulted in the decrease of backbone and Cα RMSDs, and radii of gyration (backbone and protein) in both the holo and apo forms. MD and ED results revealed that the flexibility of mutated holo cyt c's decreased perhaps affecting their ability to take part in mitochondrial electron/proton transfer process. Without FeS bond, the backbone and Cα RMSD increased in holo cyt c's perhaps resulting in enhanced peroxidase activity. ED revealed that four to six eigenvectors involved in over all motions of holo cyt c's without FeS bond, and six to eight eigenvectors in apo cyt c's in comparison to three to four eigenvectors for holo cyt c's with FeS bond.     

Nitrobacter sp. extract mediated biosynthesis of Ag2 O NPs with excellent antioxidant and antibacterial potential for biomedical application

In this study, extracellular extract of plant growth promoting bacterium, Nitrobacter sp. is used for the bioconversion of AgNO₃ (silver nitrate) into Ag₂ O (silver oxide nanoparticles). It is an easy, ecofriendly and single step method for Ag₂ O NPs synthesis. The bio‐synthesized nanoparticles were characterized using different techniques. UV‐Vis results showed the maximum absorbance around 450 nm. XRD result shows the particles to have faced centered cubic (fcc) crystalline nature. FTIR analysis reveals the functional groups that are involved in bioconversion such as C–N, N–H and C=O. Energy‐dispersive X‐ray spectroscopy (EDAX) spectrum confirms that the prepared nanoparticle is Ag₂ O NPs. Particle size distribution result reveals that the average particle size is around 40 nm. The synthesized Ag₂ O NPs found to be almost spherical in shape. Biosynthesized Ag₂ O NPs possess good antibacterial activity against selected Gram positive and Gram negative bacterial strains namely Salmonella typhimurium, Staphylococcus aureus, Escherichia coli and Klebsiella pneumoniae when compared to standard antibiotic. In addition, Ag₂ O NPs exhibits excellent free radical scavenging activity with respect to dosage. Thus, this study is a new approach to use soil bacterial extract for the production of Ag₂ O NPs for biomedical application.Inspec keywords: nanomedicine, nanoparticles, silver compounds, antibacterial activity, ultraviolet spectra, visible spectra, X‐ray diffraction, Fourier transform infrared spectra, X‐ray chemical analysis, particle size, free radicalsOther keywords: free radical scavenging activity, Ag₂ O, AgNO₃ , Klebsiella pneumoniae, Escherichia coli, Staphylococcus aureus, Salmonella typhimurium, Gram negative bacterial strains, Gram positive bacterial strains, particle size distribution, energy‐dispersive X‐ray spectroscopy spectrum, functional groups, Fourier transform infrared analysis, faced centred cubic crystalline nature, XRD, UV‐Vis results, bio‐synthesised nanoparticles, silver oxide nanoparticles, silver nitrate bioconversion, plant growth promoting bacterium, extracellular extract, biomedical application, antibacterial potential, antioxidant potential, Ag₂ O NPs, extract mediated biosynthesis, Nitrobacter sp     

Anthraquinone modified carbon fabric supercapacitors with improved energy and power densities

Supercapacitors with improved energy and power densities have been constructed with anthraquinone modified carbon fabric (Spectracarb 2225) as the negative electrode and unmodified carbon fabric as the positive electrode. A Nafion separator and 1 M sulfuric acid electrolyte were employed. The performances of the supercapacitors were characterized by cyclic voltammetry and constant current discharging. Use of the anthraquinone modified electrode as the negative electrode (anode during discharge) in the supercapacitor provides 40% higher average capacitance, 56–86% higher energy density, and improved power duration.     

Detection of internal wheat seed infestation by Rhyzopertha dominica using X-ray imaging

Standardization for grain grades has been established in most countries to maintain the quality of a crop until it reaches consumers. Different methods have been investigated for their potential to detect insect infestations in grain destined for domestic and export markets. The potential of detecting infestations caused by Rhyzopertha dominica in wheat kernels using a real-time soft X-ray method was determined in this study. Artificially infested wheat kernels were incubated at 30°C and 70% relative humidity and X-rayed sequentially for larval, pupal, and adult stages of R. dominica. Algorithms were used to extract histogram features, textural features, and histogram and shape moments from the X-ray images of wheat kernels. A backpropagation neural network (BPNN) and statistical classifiers were used to identify uninfested and infested kernels using the 57 extracted features. The BPNN correctly identified all uninfested and infested kernels and more than 99% of kernels infested by R. dominica larvae. The classification accuracies determined by the BPNN were higher using all 57 features than when using the histogram and textural features separately. The BPNN performed better than the parametric and non-parametric classifiers in the identification of uninfested and infested kernels by different stages of R. dominica.     

Specific Mycoparasite-Fusarium Graminearum Molecular Signatures in Germinating Seeds Disabled Fusarium Head Blight Pathogen’s Infection

Advances in Infrared (IR) spectroscopies have entered a new era of research with applications in phytobiome, plant microbiome and health. Fusarium graminearum 3-ADON is the most aggressive mycotoxigenic chemotype causing Fusarium head blight (FHB) in cereals; while Sphaerodes mycoparasitica is the specific Fusarium mycoparasite with biotrophic lifestyle discovered in cereal seeds and roots. Fourier transform infrared (FTIR) spectroscopy analyses depicted shifts in the spectral peaks related to mycoparasitism mainly within the region of proteins, lipids, also indicating a link between carbohydrates and protein regions, involving potential phenolic compounds. Especially, S. mycoparasitica contributes to significant changes in lipid region 3050–2800 cm⁻¹, while in the protein region, an increasing trend was observed for the peaks 1655–1638 cm⁻¹ (amide I) and 1549–1548 cm⁻¹ (amide II) with changes in indicative protein secondary structures. Besides, the peak extending on the region 1520–1500 cm⁻¹ insinuates a presence of aromatic compounds in presence of mycoparasite on the F. graminearum root sample. Monitoring shift in improved seed germination, fungus-fungus interface through scanning electron microscopy (SEM) and confocal laser scanning microscopy (CLSM), and FTIR molecular signatures combined with principal component analysis (PCA) proved useful tools to detect an early mycoparasitism as a vital asset of the preventive biocontrol strategy against plant pathogens.     

Divergent Synthesis and Evaluation of the in vitro Cytotoxicity Profiles of 3,4-Ethylenedioxythiophenyl-2-propen-1-one Analogues

A new series of 3,4-ethylenedioxythiophene (EDOT)-appended propenones were prepared by condensation reaction and their in vitro cytotoxicity effects were evaluated against five human cancer cell lines. Preliminary structure–activity relationships of EDOT-incorporated 2-propenone derivatives were also established. The EDOT-appended enones demonstrated significant cytotoxicity against human cancer cell lines. The most active analogue, (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one ( 3 p , GI₅₀=110 nm ), severely inhibited the clonogenic potential of cancer cells, and induced cell-cycle arrest in the G2/M phase and caused an accumulation of HCT116 colon cancer cells with >4 N DNA content. Also, 3 p exhibited weak inhibition of the enzymatic activity of human topoisomerase I. Molecular docking studies indicated preferential binding of the compounds to the ATP-binding pocket of the human checkpoint 2 kinase (Chk2) catalytic domain, thus, identifying a novel diaryl 2-propenone chemotype for the development of potent inhibitors of Chk2.     

Synthesis of Nanoparticulate In‐Doped BiVO4 for Enhanced Visible‐Light Photocatalytic Degradation of Dye

Indium (2.9, 3.5, and 4.9 at. %)‐doped and pristine monoclinic BiVO₄ nanoparticles were synthesized by hydrothermal method. They were characterized by high‐resolution scanning electron, field emission scanning electron, transmission electron and high‐resolution transmission electron microscopies, powder X‐ray and selected‐area electron diffractometries, energy‐dispersive X‐ray, Raman, UV‐visible diffuse reflectance, photoluminescence, and solid‐state impedance spectroscopies. The band gap and near‐band‐gap emission of 4.9% In‐doped BiVO₄ nanoparticles are larger than those of the rest of the nanomaterials. The charge‐transfer resistance of 4.9% In‐doped BiVO₄ is the least. In‐doping enhances visible‐light photocatalytic activity.     

An efficient technique‐based distributed energy management for hybrid MG system: A hybrid QOCSOS‐RF technique

This paper proposes an efficient hybrid approach–based energy management strategy (EMS) for grid‐connected microgrid (MG) system. The primary objective of the proposed technique is to reduce the operational electricity cost and enhanced power flow between the source side and load side subject to power flow constraints. The proposed control scheme is a consolidated execution of both the random forest (RF) and quasi‐oppositional‐chaotic symbiotic organisms search algorithm (QOCSOS), and it is named as QOCSOS‐RF. Here, the QOCSOS can have the capacity to enhance the underlying irregular arrangements and joining to a superior point in the pursuit space. Likewise, the QOCSOS has prevalence in nonlinear frameworks due over the way that can insert and extrapolate the arbitrary information with high exactness. Here, the required load demand of the grid‐connected MG system is continuously tracked by the RF technique. The QOCSOS optimized the perfect combination of the MG with the consideration of the predicted load demand. Furthermore, in order to reduce the influence of renewable energy forecasting errors, a two‐strategy for energy management of the MG is employed. At that point, proposed model is executed in MATLAB/Simulink working platform, and the execution is assessed with the existing techniques.