Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study.

CONTEXT: For the first time, the use of monocyclic rings C18 and B9N9 as sensors for the sensing of carbazole-based anti-cancer drugs, such as tetrahydrocarbazole (THC), mukonal (MKN), murrayanine (MRY), and ellipticine (EPT), is described using DFT simulations and computational characterization. The geometries, electronic properties, stability studies, sensitivity, and adsorption capabilities of C18 and B9N9 counterparts towards the selected compounds confirm that the analytes interact through active cavities of the C18 and B9N9 rings of the complexes. METHODS: Based on the interaction energies, the sensitivity of surfaces towards EPT, MKN, MRY, and THC analytes is observed. The interaction energy of EPT@B9N9, MKN@B9N9, MRY@B9N9, and THC@B9N9 complexes are observed - 20.40, - 19.49, - 20.07, and - 18.27 kcal/mol respectively which is more exothermic than EPT@C18, MKN@C18, MRY@C18, and THC@C18 complexes are - 16.37, - 13.97, - 13.96, and - 11.39 kcal/mol respectively. According to findings from the quantum theory of atoms in molecules (QTAIM) and the reduced density gradient (RDG), dispersion forces play a significant role in maintaining the stability of these complexes. The electronic properties including FMOs, density of states (DOS), natural bond orbitals (NBO), charge transfer, and absorption studies are carried out. In comparison of B9N9 and C18, the analyte recovery time for C18 is much shorter (9.91 × 10-11 for THC@C18) than that for B9N9 shorter recovery time value of 3.75 × 10-9 for EPT@B9N9. These results suggest that our reported sensors B9N9 and C18 make it faster to detect adsorbed molecules at room temperature. The sensor response is more prominent in B9N9 due to its fine energy gap and high adsorption energy. Consequently, it is possible to think of these monocyclic systems as a potential material for sensor applications.

Effects of sub-lethal concentrations of lindane on histo-morphometric and physio-biochemical parameters of Labeo rohita.

Lindane is a broad-spectrum insecticide widely used on fruits, vegetables, crops, livestock and on animal premises to control the insects and pests. The extensive use of pesticides and their residues in the soil and water typically join the food chain and thus accumulate in the body tissues of human and animals causing severe health effects. The study was designed to determine the toxicity effects of sub-lethal concentrations of lindane on hemato-biochemical profile and histo-pathological changes in Rohu (Labeo rohita). A significant increase in the absolute (p<0.05) and relative (p<0.05) weights was observed along with severe histo-pathological alterations in liver, kidneys, gills, heart and brain at 30µg/L and 45µg/L concentration of lindane. A significant (p<0.05) decrease in RBCs count, PCV and Hb concentration while a significant (p<0.05) increased leukocytes were observed by 30µg/L and 45µg/L concentrations of lindane at 45 and 60 days of the experiment. Serum total protein and albumin were significantly (p<0.05) decreased while hepatic and renal enzymes were significantly (p<0.05) increased due to 30µg/L and 45µg/L concentrations of lindane at days-45 and 60 of experiment compared to control group. The observations of thin blood smear indicated significantly increased number of erythrocytes having nuclear abnormalities in the fish exposed at 30µg/L and 45µg/L concentrations of lindane. ROS and TBARS were found to be significantly increased while CAT, SOD, POD and GSH were significantly decreased with an increase in the concentration and exposure time of lindane. The results showed that lindane causes oxidative stress and severe hematological, serum biochemical and histo-pathological alterations in the fish even at sub-lethal concentrations.

Systematic Engineering of Near-Infrared Small Molecules Based on 4H-Cyclopenta[1,2-b:5,4-b']dithiophene Acceptors for Organic Solar Cells.

Nonfullerene acceptors (NFAs) have emerged as tremendous materials, efficiently advancing bulk-heterojunction organic solar cells (OSCs) technology. Unlike their fullerene counterparts, NFAs offer the unique advantage of finely tunable electronic energy levels and optical characteristics, which correspond to substantial enhancement in power conversion efficiency of OSCs. Herein, we have introduced a new series of near-infrared NFAs (AY1-AY8) to advance this technology further. Our research deeply investigates the structure-property relationship and thoroughly explores the optical, optoelectronics, photophysical, and photovoltaic characteristics of a synthetic reference molecule (R) and the modeled AY1-AY8 NFAs series. We performed advanced quantum chemical simulations using density functional theory (DFT) and time-dependent DFT methods. Additionally, we also estimated key geometric characteristics such as frontier molecular orbitals, hole-electron overlap, density of states, molecular electrostatic potential, molecular excitation and binding energies, transition density matrix, and reorganizational energy of electrons and holes and compared them with those of a synthetic reference molecule (R). Our findings show that all designed materials (AY1-AY8) exhibit red-shift absorption, improved electronic charge mobility, and low binding and excitation energies compared to R. Notably, these designed materials (AY1-AY8) display significantly narrower electronic energy gaps (E g 1.89-1.71 eV), indicating enhanced charge shifting from the highest occupied molecular orbital to lowest unoccupied molecular orbital and broadening of the absorption spectrum. Moreover, we also revealed a comprehensive study of the donor/acceptor complex of PTB7-Th/AY8 to understand charge shifting between donor and acceptor molecules. Therefore, we strongly recommend this designed (AY1-AY8) series to the experimentalists for the future development of highly efficient OSC devices.

Temporal and Dosage Impact of Magnesium Oxide Nanoparticles on Grass Carp: Unveiling Oxidative Stress, DNA Damage and Antioxidant Suppression.

Magnesium oxide nanoparticles (MgO NPs) have gained significant importance in biomedicine and variety of nanotechnology-based materials used in the agriculture and biomedical industries. However, the release of different nanowastes in the water ecosystem becomes a serious concern. Therefore, this study was executed to evaluate the toxic impacts of MgO NPs on grass carp. A total of 60 grass carp were randomly divided in three groups (G0, G1, and G2). Fish reared in group G0 were kept as control while fish of groups G1 and G2 were exposed to 0.5mg/L and 0.7mg/L MgO NPs respectively, mixed in water for 21 days. The 96h median lethal concentration (LC50) of MgO NPs was found to be 4.5mg/L. Evaluation of oxidative stress biomarkers, antioxidant enzymes, DNA damage in different visceral organs and the presence of micronuclei in erythrocytes were determined on days-7, 14, and 21 of the trial. Results revealed a dose and time-dependent significantly increased values of reactive oxygen species, lipid peroxidation product, DNA damage in multiple visceral organs and formation of micronuclei in the erythrocytes of treated fish (0.7mg/L). The results on antioxidant profile exhibited significantly lower amounts of total proteins, catalase, superoxide dismutase and peroxidase in visceral organs of the fish exposed to MgO NPs (0.5 and 0.7mg/L) at day 21 of trial compared to control group. In conclusion, it has been recorded that MgO NPs severely influence the normal physiological functions of the grass carp even at low doses.

Efficacy of Pegylated Interferon-alpha-2a in Chronic Hepatitis Delta: Experience from a Tertiary Care Hospital in Karachi.

Background: Chronic hepatitis D (CHD) along with chronic hepatitis B (CHB) is an important cause of morbidity and mortality in patients with cirrhosis. It is a potentially curable infection that has long awaited a good treatment option. Objective: To ascertain the efficacy of pegylated interferon (PEG-IFN)-alpha-2a in patients suffering from CHD. A tertiary care hospital experience from Pakistan. Materials and methods: The study included 207 CHD polymerase chain reaction (PCR)-positive patients treated with PEG-IFN-alpha-2a between July 2020 and October 2022. Virological response rate (PCR negative) at weeks 24 and 48 was the primary endpoint. Secondary outcomes included partial response (>2 log reduction in PCR) and treatment failure rate (<2 log reduction in PCR). Results: A total of 187 patients started PEG-IFN therapy, and 148 patients completed the assigned 48 weeks of therapy. Patients' mean age was 25.7 years with 65% being males. The virological response rate was 40.5% at week 24 and 32.4% at week 48. The partial response rate was 24% at both weeks 24 and 48. The treatment failure rate was 36% at week 24 and 44% at week 48. Hemoglobin, white blood cell (WBC) count, and total bilirubin were found to be predictive of treatment response. Side effects led to treatment discontinuation among eighteen patients and one patient died due to hepatic failure. Conclusion: Therapy with PEG-IFN-alpha-2a shows suboptimal outcomes in patients with CHD. There is a strong need for more effective alternate therapies for CHD patients. How to cite this article: Butt N, Usmani MT, Hussain R, et al. Efficacy of Pegylated Interferon-alpha-2a in Chronic Hepatitis Delta: Experience from a Tertiary Care Hospital in Karachi. Euroasian J Hepato-Gastroenterol 2024;14(1):51-55.

Advancing optoelectronic characteristics of Diketopyrrolopyrrole-Based molecules as donors for organic and as hole transporting materials for perovskite solar cells.

A stable and efficient hole-transport material (HTM) is crucial for high-performance perovskite solar cells (PSCs). A 2,2',7,7'-tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene (Spiro-MeOTAD) being used widely to prepare highly efficient PSCs. However, Spiro-MeOTAD has some limitations due to its complex synthesis, which increases its cost, and it also requires dopants to improve its performance. Therefore, we designed thirteen unique small-molecule-based HTMs (MK1-MK13), which are easy to synthesize, highly cost-effective, and don't require dopants to prepare efficient PSCs. Their electrical and optical properties are then investigated theoretically using advanced quantum chemical approaches. The designed molecules showed lower energy gaps and improved optical and optoelectronic characteristics because of the improved phase inversion geometry. The detailed photo-physical and optoelectronic characteristics have been studied using density functional theory (DFT) and time-dependent (TD-DFT) calculations. Moreover, we investigated the impact of holes and electrons and the density of states, open-circuit voltage, frontier molecular orbital, transition density matrix, and other structural and photovoltaic characteristics of these materials. Among these, the MK3 molecule possesses the much narrower optical band gap of 1.04 eV and absorbance (λ max) of 684 nm, respectively. In addition, a profound investigation of the MK3/PC61BM blend shows excellent charge transfer at the acceptor-donor interface. Therefore, our proposed technique is necessary for generating appropriate photovoltaic materials for efficient optoelectronic devices and is helpful in further advancing the field.

A decay-modeled compressed sensing reconstruction approach for non-Cartesian hyperpolarized 129Xe MRI.

PURPOSE: Hyperpolarized 129Xe MRI benefits from non-Cartesian acquisitions that sample k-space efficiently and rapidly. However, their reconstructions are complex and burdened by decay processes unique to hyperpolarized gas. Currently used gridded reconstructions are prone to artifacts caused by magnetization decay and are ill-suited for undersampling. We present a compressed sensing (CS) reconstruction approach that incorporates magnetization decay in the forward model, thereby producing images with increased sharpness and contrast, even in undersampled data. METHODS: Radio-frequency, T1, and T 2 * $$ {\mathrm{T}}_2^{\ast } $$ decay processes were incorporated into the forward model and solved using iterative methods including CS. The decay-modeled reconstruction was validated in simulations and then tested in 2D/3D-spiral ventilation and 3D-radial gas-exchange MRI. Quantitative metrics including apparent-SNR and sharpness were compared between gridded, CS, and twofold undersampled CS reconstructions. Observations were validated in gas-exchange data collected from 15 healthy and 25 post-hematopoietic-stem-cell-transplant participants. RESULTS: CS reconstructions in simulations yielded images with threefold increases in accuracy. CS increased sharpness and contrast for ventilation in vivo imaging and showed greater accuracy for undersampled acquisitions. CS improved gas-exchange imaging, particularly in the dissolved-phase where apparent-SNR improved, and structure was made discernable. Finally, CS showed repeatability in important global gas-exchange metrics including median dissolved-gas signal ratio and median angle between real/imaginary components. CONCLUSION: A non-Cartesian CS reconstruction approach that incorporates hyperpolarized 129Xe decay processes is presented. This approach enables improved image sharpness, contrast, and overall image quality in addition to up-to threefold undersampling. This contribution benefits all hyperpolarized gas MRI through improved accuracy and decreased scan durations.

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.

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.

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).

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.

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.

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 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.