Theoretical design of alkaline earthides M+(36 adz) Be- (M+ = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency.

A novel series of alkaline earthides containing eight complexes based upon 36adz complexant are designed by placing carefully transition metals (V-Zn) on inner side and alkaline earth metal outer side of the complexant i.e., M+(36adz) Be- (M+ = V, Cr, Mn, Fe, Co, Ni, Cu and Zn). All the designed compounds are electronically and thermodynamically stable as evaluated by their interaction energy and vertical ionization potential respectively. Moreover, the true nature of alkaline earthides is verified through NBOs and FMO study, showing negative charge and excess electrons on alkaline earth metal respectively. Furthermore, true alkaline earthides characteristics are evaluated graphically by spectra of partial density state (PDOS). The energy gap (HOMO -LUMO gap) is very small (ranging 2.95 eV-1.89 eV), when it is compared with pure cage 36adz HOMO-LUMO gap i.e., 8.50 eV. All the complexes show a very small value of transition energy ranging from 1.68eV to 0.89eV. Also, these possess higher hyper polarizability values up to 2.8 x 105au (for Co+(36adz) Be-). Furthermore, an increase in hyper polarizability was observed by applying external electric field on complexes. The remarkable increase of 100fold in hyper polarizability of Zn+(36adz) Be- complex is determined after application of external electric field i.e., from 1.7 x 104 au to 1.7 x 106 au when complex is subjected to external electric field of 0.001 au strength. So, when external electric field is applied on complexes it enhances the charge transfer, polarizability and hyper polarizability of complexes and proves to be effective for designing of true alkaline earthides with remarkable NLO response.

Detection of haptoglobin and serum amyloid A as biomarkers in naturally infected Mycoplasma bovis calves.

The livestock sector of Pakistan is increasing rapidly and it plays important role both for rural community and national economy. It is estimated that almost 8 million rural people are involved in livestock rearing and earning about 35-40 % of their income from the livestock sector. Mycoplasma bovis (M. bovis) infection causes significant economic losses in dairy animals especially young calf in the form of clinical illnesses such as pneumonia, poly-arthritis, respiratory distress and mortality. M. bovis is hard to diagnose and control because of uneven disease appearance and it is usually noticed in asymptomatic animals. For the identification of M. bovis in sub-clinical and clinical samples, determination of acute phase proteins i.e., haptoglobin (Hp) and serum amyloid A (SAA) are important tools for the timely diagnosis of disease. Therefore, early diagnosis of disease and hemato-biochemical changes are considered beneficial tools to control the infectious agent to uplift the economy of the dairy farmers. For this purpose, blood samples were collected from 200 calves of Bovidae family. Serum was separated from blood samples to determine the concentration of Hp and SAA, while blood samples were processed to determine hematological changes in blood from calves by using hematological analyzer. The blood plasma obtained from the blood samples was processed to measure oxidative stress factors. Lungs tissues from slaughterhouses/ morbid calves were collected to observe histopathological changes. The results of present study indicated that level of SAA and Hp remarkably increased (P < 0.05) in M. bovis infected calves in comparison to healthy calves. The oxidative stress markers indicated that nitric oxide and MDA levels in the infected calves increased significantly (P < 0.05), while infected claves had considerably lower levels of superoxide dismutase, catalase and glutathione. These findings indicate that oxidative stress play role to increase the level of APPs, while monitoring of APPs levels may serve as a valuable addition to the clinical evaluation of naturally infected calves with M. bovis. The hematological parameters were decreased significantly (P < 0.05). Altogether, this study suggests that Hp and SAA are proposed as promising biomarkers for detecting naturally occurring M. bovis infection in calves.

Molecular identification of different toxinogenic strains of Clostridium perfringens and histo-pathological observations of camels died of per-acute entero-toxaemia.

Enterotoxaemia is a severe disease caused by Clostridium perfringens and render high mortality and huge economic losses in livestock. However, scanty information and only few cases are reported about the presence and patho-physiology of enterotoxaemia in camels. The bacterium induces per-acute death in animals due to rapid production of different lethal toxins. The necropsy of camels (per-acute = 15, acute = 3) was conducted at 18 outbreaks of enterotoxaemia in camels in the desert area of Bahawalpur region. At necropsy, the serosal surfaces of visceral organs in the abdominal, peritoneal and thoracic cavities were found to have petechiation with severe congestion. Moreover, both the cut-sections of different visceral organs and the histo-pathological analysis revealed the pathological lesions in heart, lungs, kidneys, spleen, small and large intestines. Grossly, the kidneys were severely congested, hyperemic, swollen and softer in consistency. Under the microscope, different sections of kidneys indicated that the convulated and straight tubules were studded with erythrocytes. In the intestines, there were stunting fusion of crypts and villi. Similarly, various histo-pathological ailments were also observed in the heart, lungs and spleen. At blood agar, the collected samples showed beta hemolytic colonies of C. perfringens that appeared as medium sized rods microscopically and stained positively on Gram staining. Multiplex PCR revealed C. perfringens type A (α and ß2 genes) and D (epsilon gene) and the deaths were found to be significantly higher due to C. perfringens type D compared to those by C. perfringens type A. Hence, it has been concluded that enterotoxaemia in camel affects multiple organs and becomes fatal, if occurred due to C. perfringens type D.

Electrochemical C-H/C-C Bond Oxygenation: A Potential Technology for Plastic Depolymerization.

Herein, we provide eco-friendly and safely operated electrocatalytic methods for the selective oxidation directly or with water, air, light, metal catalyst or other mediators serving as the only oxygen supply. Heavy metals, stoichiometric chemical oxidants, or harsh conditions were drawbacks of earlier oxidative cleavage techniques. It has recently come to light that a crucial stage in the deconstruction of plastic waste and the utilization of biomass is the selective activation of inert C(sp3 )-C/H(sp3 ) bonds, which continues to be a significant obstacle in the chemical upcycling of resistant polyolefin waste. An appealing alternative to chemical oxidations using oxygen and catalysts is direct or indirect electrochemical conversion. An essential transition in the chemical and pharmaceutical industries is the electrochemical oxidation of C-H/C-C bonds. In this review, we discuss cutting-edge approaches to chemically recycle commercial plastics and feasible C-C/C-H bonds oxygenation routes for industrial scale-up.

An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells.

CONTEXT: Various innovative molecules have been designed and explored for use in organic photovoltaics. In this study, we devised novel molecules (KZ1-KZ7) specifically for organic solar cells (OSCs). The newly formulated acceptor compounds possess a lower bandgap (Eg = 1.85-2.02), along with bathochromic shift (λmax = 713-788 nm) compared to the reference (Eg = 2.04 eV and λmax = 774 nm). Moreover, the FMO results identified the distinct charge transfer from HOMO to LUMO, which was strongly corroborated by the TDM maps. Similarly, the new designed molecules show less excitation energy (Ex = 1.31-1.54(gas)) than reference (Ex = 1.72). Likewise, all designed molecules (KZ1-KZ7) have demonstrated an analogous open circuit voltage (Voc) with the donor polymer PTB7-Th. All seven designed molecules (KZ1-KZ7) exhibited more fill factor ranging from 97.08 to 97.29 than reference 95.25 and PCE of between 8 and 20% at short circuit current densities of 9, 12, and 15 mA cm-2. Overall, the findings support that designed molecules can be potential molecules for future practical applications. METHODS: Geometric calculations were conducted with Gaussian 09W software, and the findings were visualized using Gauss View software. DFT and TD-DFT were employed to evaluate various parameters for R and designed molecules (KZ1-KZ7). Firstly, four functionals including B3LYP, CAM-B3LYP, MPW1PW91, and ωB97XD with 6-31G(d,p) DFT level were applied to R to decide the best level for results. After appropriate analysis, the MPW1PW91/6-31G(d,p) was selected for further examination by comparing the experimental and DFT-based absorption graphs of R. External and internal reorganization energy are the two main factors contributing to reorganization energy. External energy refers to changes in external environment, while internal energy deals with information related to internal geometrical symmetry or the internal environment. The effect of outside factors or external reorganizational energy is omitted because it creates too little change.

Designing a Silymarin Nanopercolating System Using CME@ZIF-8: An Approach to Hepatic Injuries.

It is commonly known that silymarin, a phytoconstituent obtained from the Silybum marianum plant, has hepatoprotective and antioxidative properties. However, its low oral bioavailability and poor water solubility negatively impact its therapeutic efficacy. The goal of the present study was to determine the efficiency of the Cordia myxa extract-based synthesized zeolitic imidazole metal-organic framework (CME@ZIF-8 MOF) for increasing silymarin's bioavailability. A coprecipitation technique was used to synthesize the CME@ZIF-8 and polyethylene glycol-coated silymarin-loaded MOFs (PEG-Sily@CME@ZIF-8) and a complete factorial design was used to optimize them. The crystalline size of CME@ZIF-8 was 14.7 nm and the size of PEG-Sily@CME@ZIF-8 was 17.39 nm. The loading percentage of the silymarin drug in CME@ZIF-8 was 33.5%. The optimized formulations were then characterized by ultraviolet-visible (UV-vis) spectroscopy, X-ray diffraction, Fourier transform IR spectroscopy, surface morphology, gas chromatography-mass spectrometry, and drug release in an in vitro medium. Additionally, a rat model was used to investigate the optimized formulation's in vivo hepatoprotective effectiveness. The synthesized silymarin-loaded CME@ZIF-8 MOFs were distinct particles with a porous, spongelike shape and a diameter of (size) nm. Furthermore, the designed silymarin-loaded PEG-Sily@CME@ZIF-8 MOF formulation exhibited considerable silymarin release from the synthesized formula in dissolution investigations. The in vivo evaluation studies demonstrated that the prepared PEG-Sily@CME@ZIF-8 MOFs effectively exhibited a hepatoprotective effect in comparison with free silymarin in a CCl4-based induced-hepatotoxicity rat model via ameliorating the normal antioxidant enzyme levels and restoring the cellular abnormalities produced by CCl4 toxication. In combination, biologically produced CME@ZIF-8 may promise to be a viable biologically based nanocarrier that can enhance the loading and release of silymarin medication, which has low solubility in water.

Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies.

Currently, we report the preparation of transition metal complexes Co(II), Ni(II), and Cu(II) of hydrazone Schiff base ligands, which are obtained by the condensation reaction of substituted salicylaldehyde and hydrazines. The synthesized hydrazone ligands and their metal complexes were characterized by spectroscopic methods such as Fourier transform infrared (FT-IR), UV-vis, nuclear magnetic resonance (1H NMR and C13 NMR), and mass spectrometry analyses. All of the quantum chemistry calculations were performed using DFT executed in the Gaussian 09 software package. The geometry was optimized by using the density functional theory (DFT) approximation at the B3LYP level with a basis set of 6-31G (d, p). There was excellent agreement between the FT-IR values obtained experimentally and those obtained theoretically for the test compounds. It is worth noting that none of the optimized geometries for any of the Schiff base and metal complexes had any eigenvalues that were negative, indicating that these geometries represent the true minimum feasible energy surfaces. We also analyzed the electrostatic potential of the molecule and NBO calculation at the same level of theory. Gauss View 6 was utilized for the file organization of the input data. Gauss View 6.0, Avogadro, and Chemcraft were used to determine the data. Additionally, synthesized compounds were screened for antimicrobial activity against Gram-negative bacteria (Salmonella typhi, Escherichia coli) and Gram-positive bacteria (Bacillus halodurans, Micrococcus luteus) and two fungal strains (Aspergillus flavus, Aspergillus niger). These research findings have established the potential of ligands and their metal complexes as antimicrobial agents. Additionally, the compounds demonstrated promising nonlinear optical (NLO) properties, with potential applications across a wide range of contemporary technologies.

Deciphering the electrochemical sensing capability of novel Ga12As12 nanocluster towards chemical warfare phosgene gas: insights from DFT.

The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring have been exploited continuously; however, the utilization of semiconductor nanoclusters, especially for detecting warfare agents, has not been fully investigated yet. To fill this gap, the molecular modelling of novel inorganic semiconductor nanocluster Ga12As12 as a sensor for phosgene gas (highly toxic for living things and the environment) is accomplished employing benchmark DFT and TD-DFT investigations. Computational tools have been applied to explore different adsorption sites and the potential sensing capability of the Ga12As12 nanoclusters. The calculated adsorption energy (-21.34 ± 2.7 kcal mol-1) for ten selected complexes, namely, Pgn-Cl@4m-ring (MS1), Pgn-Cl@6m-ring (MS2), Pgn-Cl@XY66 (MS3), Pgn-O@4m-ring (MS4), Pgn-O@XY66 (MS5), Pgn-O@XY64 (MS6), Pgn-O@Y (MS7), Pgn-planar@Y (MS8), Pgn-planar@X (MS9), and Pgn-planar@4m-ring (MS10), manifest the remarkable and excessive adsorption response of the studied nanoclusters. The explored molecular electronic properties, such as interaction distance (3.05 ± 0.5 Å), energy gap (∼2.17 eV), softness (∼0.46 eV), hardness (1.10 ± 0.01 eV), electrophilicity index (10.27 ± 0.45 eV), electrical conductivity (∼1.98 × 109), and recovery time (∼3 × 10-12 s-1) values, ascertain the elevated reactivity and an imperishable sensitivity of the Ga12As12 nanocluster, particularly for its complex MS8. QTAIM analysis exhibits the presence of a strong electrostatic bond (positive ∇2ρ(r) values), electron delocalization (ELF < 0.5), and a strong chemical bond (because of high all-electron density values). In addition, NBO analysis explores the lone pair electron delocalization of phosgene to the nanocluster stabilized by intermolecular charge transfer (ICT) and different kinds of non-covalent interactions. Also, the green region existence expressed by NCI analysis (between the nanocluster and adsorbate) stipulate the energetic and dominant interactions. Furthermore, the UV-Vis, thermodynamic analysis, and density of state (DOS) demonstrate the maximum absorbance (562.11 nm) and least excitation energy (2.21 eV) by the complex MS8, the spontaneity of the interaction process, and the significant changes in HOMO and LUMO energies, respectively. Thus, the Ga12As12 nanocluster has proven to be a promising influential sensing material to monitor phosgene gas in the real world, and this study will emphasize the informative knowledge for experimental researchers to use Ga12As12 as a sensor for the warfare agent (phosgene).

Occurrence of Virulence Genes among Methicillin-Resistant Staphylococcus aureus Isolated from Subclinical Bovine Mastitis.

The occurrence of Staphylococcus aureus-induced subclinical mastitis holds significant implications for public health. This specific microorganism possesses a wide array of pathogenic factors that enable it to adhere to, colonize, invade, and infect the host. The objective of the current study was to assess the prevalence of S. aureus, determine antimicrobial resistance patterns, and identify virulence genes of methicillin-resistant S. aureus (MRSA) strains responsible for subclinical mastitis in bovines. A total of 249 milk samples were collected from various farms in the district of Faisalabad. The presence of subclinical mastitis was assessed by using the California mastitis test. Positive milk samples (n = 100) were then subjected to standard microbiological techniques for isolation and identification of S. aureus. Antibiogram analysis was conducted by using the disc diffusion method to assess antimicrobial resistance. For the molecular detection of S. aureus and its virulence genes, the polymerase chain reaction (PCR) was performed with species-specific primers. The overall prevalence of S. aureus was found to be 40% (40/100), which was confirmed through molecular detection of the nuc gene in 40/40 (100%) of samples using PCR. Antimicrobial susceptibility tests indicated the highest susceptibility to vancomycin, sulfamethoxazole/trimethoprim, erythromycin, gentamicin, ciprofloxacin, and chloramphenicol, while the highest resistance rate was observed against tetracycline. Additionally, 30% of samples (12/40) tested positive for methicillin resistance. PCR analysis revealed that 100% of MRSA-tested isolates harbored the mecA and clfA genes. Furthermore, the MRSA isolates showed the presence of pvl, hla, hlb, sec, icaA, icaD, icaB, and icaC genes at rates of 92, 75, 67, 42, 42, 75, 8, and 25%, respectively. These findings underscore the need for stricter aseptic control in dairy farms to prevent disease transmission between animals and ensure the production of safe and uncontaminated food for human consumption.

Advancing Nanoscale Science: Synthesis and Bioprinting of Zeolitic Imidazole Framework-8 for Enhanced Anti-Infectious Therapeutic Efficacies.

Bacterial infectious disorders are becoming a major health problem for public health. The zeolitic imidazole framework-8 with a novel Cordia myxa extract-based (CME@ZIF-8) nanocomposite showed variable functionality, high porosity, and bacteria-killing activity against Staphylococcus aureus, and Escherichia coli strains have been created by using a straightforward approach. The sizes of synthesized zeolitic imidazole framework-8 (ZIF-8) and CME@ZIF-8 were 11.38 nm and 12.44 nm, respectively. Prepared metal organic frameworks have been characterized by gas chromatography-mass spectroscopy, Fourier transform spectroscopy, UV-visible spectroscopy, X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. An antibacterial potential comparison between CME@ZIF-8 and zeolitic imidazole framework-8 has shown that CME@ZIF-8 was 31.3%, 28.57%, 46%, and 47% more efficient than ZIF-8 against Staphylococcus aureus and 43.7%, 42.8%, 35.7%, and 70% more efficient against Escherichia coli, while it was 31.25%, 33.3%, 46%, and 46% more efficient than the commercially available ciprofloxacin drug against Staphylococcus aureus and 43.7%, 42.8%, 35.7%, and 70% more efficient against Escherichia coli, respectively, for 750, 500, 250, and 125 µg mL-1. Minimum inhibitory concentration values of CME@ZIF-8 for Escherichia coli and Staphylococcus aureus were 15.6 and 31.25 µg/mL respectively, while the value of zeolitic imidazole framework-8 alone was 62.5 µg/mL for both Escherichia coli and Staphylococcus aureus. The reactive oxygen species generated by CME@ZIF-8 destroys the bacterial cell and its organelles. Consequently, the CME@ZIF-8 nanocomposites have endless potential applications for treating infectious diseases.

Molecular Engineering of Anthracene Core-Based Hole-Transporting Materials for Organic and Perovskite Photovoltaics.

Anthracene core-based hole-transporting material containing TIPs (triisopropylsilylacetylene) has been spotlighted as potential donors for perovskite solar cells (SCs) due to their appropriate energy levels, efficient hole transport capacity, high stability, and high power conversion efficiency. Herein, we have efficiently designed seven new highly conjugated A-B-D-C-D molecules (AS1-AS7) containing an anthracene core. We used end-capped modifications of donor units with acceptor units on one side and then theoretically characterized them for their appropriate use for SC applications. Modern quantum chemistry techniques have theoretically described the R (reference molecule) and developed (AS1-AS7) molecules. Moreover, the proposed (AS1-AS7) molecules are explored with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) employing B3LYP/6-31G(d,p), and numerous parameters like photovoltaic, optical and electronic characteristics, frontier molecular orbital, excitation, binding and reorganization (λe and λh) energies, open circuit voltage, light harvesting efficiency, transition density matrix, fill factor, and the density of states have been studied. End-capped modification causes a smaller band gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), higher UV-vis absorption maxima, tuned energy levels, lower binding and reorganizational (λe and λh) energies, and larger Voc values in proposed (AS1-AS7) molecules than R. AS5 has a remarkable absorption maximum of 495.94 nm and a narrow optimal energy gap (Eg) of 1.46 eV. Furthermore, a complex study of AS5:PC61BM has revealed extraordinary charge shifting at the HOMO (AS5)-LUMO (PC61BM) interface. Our results suggested that newly developed anthracene core-based compounds (AS1-AS7) would be effective candidates with excellent photovoltaic and optoelectronic properties and could be employed in future organic and perovskite SC applications.

Cobalt Iron Oxide (CoFe2O4) Nanoparticles Induced Toxicity in Rabbits.

The market for nanoparticles has grown significantly over the past few decades due to a number of unique qualities, including antibacterial capabilities. It is still unclear how nanoparticle toxicity works. In order to ascertain the toxicity of synthetic cobalt iron oxide (CoFe2O4) nanoparticles (CIONPs) in rabbits, this study was carried out. Sixteen rabbits in total were purchased from the neighborhood market and divided into two groups (A and B), each of which contained eight rabbits. The CIONPs were synthesized by the co-precipitation method. Crystallinity and phase identification were confirmed by X-ray diffraction (XRD). The average size of the nanoparticles (13.2 nm) was calculated by Scherrer formula (Dhkl = 0.9 λ/ß cos θ) and confirmed by TEM images. The saturation magnetization, 50.1 emug-1, was measured by vibrating sample magnetometer (VSM). CIONPs were investigated as contrast agents (CA) for magnetic resonance images (MRI). The relaxivity (r = 1/T) of the MRI was also investigated at a field strength of 0.35 T (Tesla), and the ratio r2/r1 for the CIONPs contrast agent was 6.63. The CIONPs were administrated intravenously into the rabbits through the ear vein. Blood was collected at days 5 and 10 post-exposure for hematological and serum biochemistry analyses. The intensities of the signal experienced by CA with CIONPs were 1427 for the liver and 1702 for the spleen. The treated group showed significantly lower hematological parameters, but significantly higher total white blood cell counts and neutrophils. The results of the serum biochemistry analyses showed significantly higher and lower quantities of different serum biochemical parameters in the treated rabbits at day 10 of the trial. At the microscopic level, different histological ailments were observed in the visceral organs of treated rabbits, including the liver, kidneys, spleen, heart, and brain. In conclusion, the results revealed that cobalt iron oxide (CoFe2O4) nanoparticles induced toxicity via alterations in multiple tissues of rabbits.

Synthesis, Crystal Structure, DFT Calculations, Hirshfeld Surface Analysis and In Silico Drug-Target Profiling of (R)-2-(2-(1,3-Dioxoisoindolin-2-yl)propanamido)benzoic Acid Methyl Ester.

The work here reflects synthesis, DFT studies, Hirshfeld charge analysis and crystal data exploration of pharmacologically important (R)-2-(2-(1,3-dioxoisoindolin-2-yl)propanamido)benzoic acid methyl ester (5) to understand its properties for further chemical transformations. The methyl anthranilate (2) was produced by the esterification of anthranilic acid in an acidic medium. The phthaloyl-protected alanine (4) was rendered by the fusion of alanine with phthalic anhydride at 150 °C, followed by coupling with (2) furnished isoindole (5). The characterization of products was performed using IR, UV-Vis, NMR and MS. Single-crystal XRD also verified the structure of (5) in which N-H⋯O bonding stabilizes the molecular configuration of (5), resulting in the formation of S(6) hydrogen-bonded loop. The molecules of isoindole (5) are connected in the form of dimers, and the π⋯π stacking interaction between aromatic rings further stabilizes the crystal packing. DFT studies suggest that HOMO is over the substituted aromatic ring, the LUMO is present mainly over the indole side, and nucleophilic and electrophilic corners point out the reactivity of the product (5). In vitro and in silico analysis of (5) shows its potential as an antibacterial agent targeting DNA gyrase and Dihydroorotase from E. coli and tyrosyl-tRNA synthetase and DNA gyrase from Staphylococcus aureus.

Synthesis and Characterization of Silica, Silver-Silica, and Zinc Oxide-Silica Nanoparticles for Evaluation of Blood Biochemistry, Oxidative Stress, and Hepatotoxicity in Albino Rats.

Evaluation of nanoparticles (NPs) for biomedical applications has received a lot of attention for detailed study on pharmacokinetics prior to clinical application. In this study, pure C-SiO2 (crystalline silica) NPs and SiO2 nanocomposites with silver (Ag) and zinc oxide (ZnO) were prepared by utilizing different synthesis routes such as sol-gel and co-precipitation techniques. The prepared NPs showed highly crystalline nature as confirmed by X-ray diffraction analysis where average crystallite sizes of 35, 16, and 57 nm for C-SiO2, Ag-SiO2, and ZnO-SiO2 NPs, respectively, were calculated. Fourier transform infrared analysis confirmed the presence of functional groups related to the chemicals and procedures used for sample preparation. Due to agglomeration of the prepared NPs, the scanning electron microscope images showed large particle sizes when compared to their crystalline sizes. The optical properties of the prepared NPs such as absorption were obtained with UV-Vis spectroscopy. For in vivo biological evaluation, albino rats, both male and female, kept in different groups were exposed to NPs with 500 µg/kg dose. Hematological, serum biochemistry, histo-architecture, oxidative stress biomarkers, and antioxidant parameters in liver tissues along with various biomarkers for the evaluation of erythrocytes were estimated. The results on hemato-biochemistry, histopathological ailments, and oxidative stress parameters exhibited 95% alteration in the liver and erythrocytes of C-SiO2 NPs-treated rats while 75 and 60% alteration in the liver tissues of rats due to exposure to Ag-SiO2 and ZnO-SiO2 NPs, respectively, when compared with the albino rats of the control (untreated) group. Therefore, the current study showed that the prepared NPs had adverse effects on the liver and erythrocytes causing hepatotoxicity in the albino rats in respective order C-SiO2 > Ag SiO2 > ZnO-SiO2. As the C-SiO2 NPs appeared to be the most toxic, it has been concluded that coating SiO2 on Ag and ZnO reduced their toxicological impact on albino rats. Consequently, it is suggested that Ag-SiO2 and ZnO-SiO2 NPs are more biocompatible than C-SiO2 NPs.

Elevated expression of immune and DNA repair genes in mated queens and kings of the Reticulitermes chinensis termites.

Studies have identified that mating induces a series of physiological changes in animals. In this period, males tending to invest more energy, immune peptides, and other substances to reduce the cost of living for females. This results in lower survival rates in later life than females. Meanwhile, both males and females shorten lifespans due to reproduction. However, the reasons why termites' queens and kings are both extremely long-lived and highly fecund are unclear. Therefore, this study aimed to examine the effects of mating on the expression of immune and DNA repair genes for lifespan extension in termite queens and kings. Here, we reported that mated queens show relatively higher expression of immune genes (phenoloxidase, denfensin, termicin, transferrin), antioxidant genes (CAT, SOD), detoxification genes (GST, CYP450) than virgin queens in the Reticulitermes chinensis. In addition, mated kings also highly expressed these genes, except for termicin, transferrin, GST, and CYP450. After mating, both queens and kings significantly upregulated the expression of DNA repair genes (MLH1, BRCA1, XRCC3, RAD54-like). Mismatch repair genes (MMR) MSH2, MSH4, MSH6 were considerably increased in mated queens, while MSH4, MSH5, MSH6 were upregulated in mated kings. Our results suggest that mating increases the expression of immune and DNA repair genes in the termite queens and kings, and thus possibly improving their survival during reproductive span due to the omnipresent pathogens.

Molecular Modeling and Synthesis of Indoline-2,3-dione-Based Benzene Sulfonamide Derivatives and Their Inhibitory Activity against α-Glucosidase and α-Amylase Enzymes.

Diabetes is also known as a critical and noisy disease. Hyperglycemia, that is, increased blood glucose level is a common effect of uncontrolled diabetes, and over a period of time can cause serious effects on health such as blood vessel damage and nervous system damage. However, many attempts have been made to find suitable and beneficial solutions to overcome diabetes. Considering this fact, we synthesized a novel series of indoline-2,3-dione-based benzene sulfonamide derivatives and evaluated them against α-glucosidase and α-amylase enzymes. Out of the synthesized sixteen compounds (1-16), only three compounds showed better results; the IC50 value was in the range of 12.70 ± 0.20 to 0.90 ± 0.10 µM for α-glucosidase against acarbose 11.50 ± 0.30 µM and 14.90 ± 0.20 to 1.10 ± 0.10 µM for α-amylase against acarbose 12.20 ± 0.30 µM. Among the series, only three compounds showed better inhibitory potential such as analogues 11 (0.90 ± 0.10 µM for α-glucosidase and 1.10 ± 0.10 µM for α-amylase), 1 (1.10 ± 0.10 µM for α-glucosidase and 1.30 ± 0.10 µM for α-amylase), and 6 (1.20 ± 0.10 µM for α-glucosidase and 1.60 ± 0.10 µM for α-amylase). Molecular modeling was performed to determine the binding affinity of active interacting residues against these enzymes, and it was found that benzenesulfonohydrazide derivatives can be indexed as suitable inhibitors for diabetes mellitus.

Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study.

Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λh, λe), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications. The findings confirmed that the photovoltaic, photophysical, and electronic properties of the designed molecules BTIC-U1 to BTIC-U7 are superior to those of reference BTIC-R. The TDM analysis demonstrates a smooth flow of charge from the core to the acceptor groups. Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). The proposed compounds enclose high electron and hole transfer mobilities, making them the ideal candidate for use with PTB7-Th film. As a result, future SM-OSC design should prioritize using these constructed molecules, which exhibit excellent optoelectronic properties, as superior scaffolds.

Copper sulfate induces clinico-hematological, oxidative stress, serum biochemical and histopathological changes in freshwater fish rohu (Labeo rohita).

Despite being an essential trace element for numerous metabolic processes and micronutrients, copper (Cu) has induced adverse effects on the environment and public health due to its continuous and widespread use for the last several decades. The current study assessed the hematological and histopathological alterations in the freshwater fish (Labeo rohita) exposed to graded concentrations of copper sulfate. For this purpose, L. rohita fish (n = 72), weighing ~200-215 g, were randomly divided into four experimental groups and then exposed to acute doses of CuSO4, i.e., control, 0.28, 0.42, and 0.56 µgL-1. For comparative analysis of hematological and biochemical changes, blood/serum samples were obtained on 12, 24, and 36 days. Overall, the body weight of fish decreased with the time and dose of CuSO4; as the dose increases, body weight decreases. Dose and time-dependent results were observed in other parameters also. Results showed a significant increase in leukocytes, whereas red blood cells count, Hb, and Hct were significantly reduced in treated groups compared to the control. The mean corpuscular hemoglobin (MHC) and mean corpuscular hemoglobin concentration (MCHC) showed a non-significant decrease in treated groups compared to the control group. Serum biochemical parameters, including total proteins, albumin, and globulin, decreased significantly (p < 0.05). At the same time, alanine aminotransferase (ALT), aspartate aminotransferase (AST), alkaline phosphatase (ALP), lactate dehydrogenase (LDH), glucose, and cholesterol were significantly (p < 0.05) increased in the treated groups compared to the control group. Significantly (p < 0.05) increased levels of lipid peroxidation while decreased values of antioxidant enzymes, including superoxide dismutase (SOD), catalase (CAT), and reduced glutathione (RGSH) in the blood of fish were recorded. Histopathological examination of fish gills, liver, and kidneys showed inflammation and degenerative changes due to CuSO4 exposure. In the brain tissue, degenerative changes like neuron necrosis, intracellular edema, cytoplasmic vacuolization, and congestion were observed. In conclusion, the study indicates that exposure to copper sulfate, even in smaller concentrations, can cause adverse hematological and histopathological changes in L. rohita fish.

Oxidative stress and toxicity produced by arsenic and chromium in broiler chicks and application of vitamin E and bentonite as ameliorating agents.

The present study investigated the adverse effects of arsenic and chromium in broilers and ascertained the role of vitamin E and bentonite in alleviating their harmful effects. For this purpose, we experimented on 180 one-day-old broiler chickens. The feed was administered to broiler chicks of groups 2, 6, 7, 8, and 9 chromium @ (270 mg.kg-1 BW). Groups 3, 6, 7, 8, and 9 were administered arsenic @ (50 mg.kg-1 BW). Groups 4, 7, and 9 received vitamin E (150 mg.kg-1 BW), and groups 5, 8, and 9 received bentonite (5%), respectively. Group 1 was kept in control. All the broiler chicks treated with chromium and arsenic showed a significant (p < 0.05) decline in erythrocytic parameters on experimental days 21 and 42. Total proteins decreased significantly, while ALT, AST, urea, and creatinine increased significantly (p < 0.05). TAC and CAT decreased significantly (p < 0.05), while TOC and MDA concentrations increased significantly (p < 0.05) in chromium and arsenic-treated groups on experimental days 21 and 42. Pearson correlation analysis revealed a strong positive correlation between TAC and CAT (Pearson correlation value = 0.961; p < 0.001), similarly TOC and MDA positive correlation (Pearson correlation value = 0.920; p < 0.001). However, TAC and CAT showed a negative correlation between TOC and MDA. The intensity of gross and microscopic lesions was more in chromium (270 mg.kg-1) and arsenic (50 mg.kg-1) singly or in combination-treated groups. Thus, broiler chicks treated with chromium plus arsenic exhibited higher gross and microscopic lesion intensity than other treated groups. Fatty degeneration, severe cytoplasmic vacuolar degeneration, and expansion of sinusoidal spaces were the main lesions observed in the liver. Kidneys showed renal epithelial cells necrosis, glomerular shrinkage, and severe cytoplasmic vacuolar degeneration. Co-administration of bentonite along with chromium and arsenic resulted in partial amelioration (group 8) compared to groups 7 and 9, administered arsenic + chromium + vitamin E and arsenic + chromium + vitamin E + bentonite, respectively. It was concluded that arsenic and chromium cause damage not only to haemato-biochemical parameters but also lead to oxidation stress in broilers. Vitamin E and bentonite administration can ameliorate toxicity and oxidative stress produced by arsenic and chromium.

In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells.

The performance of organic solar cells (OSCs) has been improving steadily over the last few years, owing to the optimization of device fabrication, fine-tuning of morphology, and thin-film processing. Thiophene core containing fused ring-type non-fullerene acceptors (NFAs) achieved significant proficiency for highly efficient OSCs. Quantum chemical computations are utilized herein with the motive of suggesting new NIR sensitive, highly efficient low-band gap materials for OSCs. A series of extended conjugated A-π-D-π-A architectured novel fused-ring NFAs (FUIC-1-FUIC-6) containing thieno[2,3-b]thiophene-based donor core are proposed by substituting the end-capped units of synthesized molecule F10IC. Different properties including frontier molecular orbital analysis, density of states analysis, transition density matrix analysis, excitation energy, reorganizational energies of both holes (λh) and electrons (λe), and open-circuit voltage (V oc) were performed employing the density functional theory approach. Charge transfer analysis of the best-designed molecule with the donor complex was analyzed to comprehend the efficiency of novel constructed molecules (FUIC-1-FUIC-6) and compared with the reference. End-caped acceptor alteration induces the reduction of the energy gap between HOMO-LUMO (1.88 eV), tunes the energy levels, longer absorption in the visible and near-infrared regions, larger V oc, smaller reorganizational energies, and binding energy values in designed structures (FUIC-1-FUIC-6) in comparison to reference (FUIC). The designed molecules show the best agreement with the PTBT-T donor polymer blend and cause the highest charge from the HOMO to the LUMO orbital. Our findings predicted that thieno[2,3-b] thiophene-based newly designed molecules would be efficient NFAs with outstanding photovoltaic characteristics and can be used in future applications of OSCs.