DFT and comparative adsorption study of NiO, MnO, and MnNiO nanomaterials for the removal of amaranth dye from synthetic water.

In the current study, NiO nanoparticles, MnO nanoparticles, and MnNiO nanocomposites (Ni-NPs, Mn-NPs and MN-NCs, respectively) were synthesized using a facile hydrothermal method, and their performance in the removal of amaranth (AM) dye from synthetic wastewater was compared. XRD, FTIR spectroscopy, SEM, BET analysis, and TGA were performed to characterize the produced catalysts. The effect of pertinent parameters, including pH, dosage of catalysts, temperature, and shaking speed on the uptake of AM was investigated through batch experiments.

Molecular characterization and antibiotic susceptibility of Shiga toxin- producing Escherichia coli (STEC) isolated from raw milk of dairy bovines in Khyber Pakhtunkhwa, Pakistan.

This study investigated the virulence potential and antibiotic susceptibility analysis of non-O157 Shiga toxin-producing Escherichia coli (STEC) serogroups, which are significant cause of food borne diseases. A study collected 800 samples of dairy bovine raw milk through various sources, 500 from milk shops, 200 from dairy farms, 26 from milk collection centers, and 74 from street vendors. Using a standard method, E.

Identification of novel NLRP3 inhibitors as therapeutic options for epilepsy by machine learning-based virtual screening, molecular docking and biomolecular simulation studies.

The NOD-Like Receptor Protein-3 (NLRP3) inflammasome is a key therapeutic target for the treatment of epilepsy and has been reported to regulate inflammation in several neurological diseases. In this study, a machine learning-based virtual screening strategy has investigated candidate active compounds that inhibit the NLRP3 inflammasome. As machine learning-based virtual screening has the potential to accurately predict protein-ligand binding and reduce false positives outcomes compared to traditional virtual screening.

Meta-analysis highlight the therapeutic potential of stem cells for premature ovarian failure.

Stem cell (SC) transplantation has shown potential as a therapeutic approach for premature ovarian failure (POF). Despite this, no quantitative analysis has been conducted on the efficacy of SC therapy for POF in humans. To address this gap, the present study conducted a meta-analysis to evaluate the effectiveness of the transplantation of SC in improving ovarian function among POF patients.

Accounting for regression to the mean under the bivariate -distribution.

Regression to the mean occurs when an unusual observation is followed by a more typical outcome closer to the population mean. In pre- and post-intervention studies, treatment is administered to subjects with initial measurements located in the tail of a distribution, and a paired sample -test can be utilized to assess the effectiveness of the intervention. The observed change in the pre-post means is the sum of regression to the mean and treatment effects, and ignoring regression to the mean could lead to erroneous conclusions about the effectiveness of the treatment effect.

Correction: Exploring the properties of ZrCO/GaS van der Waals heterostructures for optoelectronic applications.

Correction for 'Exploring the properties of ZrCO/GaS van der Waals heterostructures for optoelectronic applications' by Altaf Ur Rahman , , 2024, https://doi.org/10.1039/D4CP02370F.

Composite hydrogels fabricated from CMC-PVA-GG incorporated with ZiF-8 for wound healing applications.

The skin is at risk for injury to external factors since it serves as the body's first line of defense against the external environment. Hydrogels have drawn much interest due to their intrinsic extracellular matrix (ECM) properties and their biomimetic, structural, and durable mechanical characteristics. Hydrogels have enormous potential use in skin wound healing due to their ability to deliver bioactive substances easily.

Comprehensive phytochemical analysis of Salvia hispanica L. callus extracts using LC-MS/MS.

In this research, the study utilized the root, leaf, and petiole parts of in vitro grown Salvia hispanica plants as explants. Following UV-C treatment applied to developing callus, methanol extracts were obtained and analyzed using liquid chromatography-mass spectrometry (LC/MS) to investigate their anticancer properties. First, the seeds of S.

Visible light driven (VLD) reduced TiO nanocatalysts designed by inorganic and organic reducing agent-mediated solvothermal methods for electrocatalytic and photocatalytic applications.

This work presents a comparative study on the structural, optical and electrochemical characteristics of visible light driven (VLD) reduced titanium dioxide (TiO ) nanocatalysts synthesized inorganic and organic synthetic routes. X-ray diffraction (XRD) patterns, Raman spectra and X-ray absorption fine structure (XAFS) analyses reflected anatase phase titania. Whereas, the quantitative EXAFS fit and XANES analysis revealed structural distortion due to the presence of oxygen and titanium vacancies with low valent Ti states in anatase lattices of certain nanocatalysts, which subsequently leads to better electrochemical and photocatalytic activities.

Exploring the properties of ZrCO/GaS van der Waals heterostructures for optoelectronic applications.

We investigate the structural, electronic, and optical properties of eight possible ZrCO/GaS van der Waals (vdW) heterostructures using first-principles calculations based on a hybrid functional. These structures display favorable stability, indicated by matching crystal structures and negative formation energies. In all considered configurations, these heterostructures act as indirect band gap semiconductors with a type-II band alignment, allowing efficient electron-hole separation.

Electrochemical and optical protocols for the detection and removal of an antibiotic drug rifaximin from wastewater.

Improper disposal of pharmaceutical drugs is increasing the pollution level of water reservoirs which in turn adversely impacts the ecosystem. The current study presents an electrochemical scaffold that comprises a glassy carbon electrode modified with amino-functionalized multiwalled carbon nanotubes (NH-MWCNTs) for the detection of a pharmaceutical drug rifaximin in wastewater. Electrochemical impedance spectroscopic characterization revealed efficient charge transport through the modified electrode surface.

Surface modified ZnO NPs by betaine and proline build up tomato plants against drought stress and increase fruit nutritional quality.

Drought stress is a serious challenge for global food production. Nanofertilizers and nanocomposites cope with such environmental stresses and also increase nutritional contents of fruits. An in vitro experiment was designed to use Zinc Oxide Nanoparticles (ZnO NPs) primed with Proline and Betaine (ZnOP and ZnOBt NPs) at 50 and 100 mg/kg soil against drought stress in Tomato (Solanum lycopersicum) plants.

Variations in Sperm DNA and Its Correlation to Pregnancy.

Abnormalities in sperm nuclei and chromatin can interfere with normal fertilization, embryonic development, implantation, and pregnancy. We aimed to study the impact of gene variants in sperm DNA on ICSI outcomes in couples undergoing ART treatment. One hundred and nineteen partners were divided into pregnant (G1) and non-pregnant (G2) groups.

Revealing tick diversity: Chemical profiling and dynamics in scanning microscopy and molecular phylogenetics.

This study presents a comprehensive investigation into the evolutionary trajectories of Rhipicephalus ticks (Ixodidae) through the interpretation of molecular phylogenetics, elucidating their chromatographic spectrum. The use of advanced chromatographic tools in this study explored the dynamics chemical profiling, providing valuable insights into the evolutionary history and ecological adaptations. Prevalence of Rhipicephalus ticks was 4.

Ecological patterns of phytoplankton across lake cross-section: insights into co-evolution of physicochemical conditions in Chashma Lake on Indus River.

Physicochemical properties of water influence planktonic diversity and distribution, which is essential in obtaining basic knowledge of aquatic biodiversity. Thus current study aims to investigate the spatiotemporal diversity, abundance ratio, and distribution of phytoplankton species and their association with water quality parameters of Chashma Lake, Pakistan. During the study period from 2018 to 2019, we measured 13 physicochemical parameters across three selected sampling sites (S1, S2, and S3) in Chashma Lake, revealing both spatial and temporal variability.

MXene boosted MOF-derived cobalt sulfide/carbon nanocomposites as efficient bifunctional electrocatalysts for OER and HER.

The development of effective bifunctional electrocatalysts that can realize water splitting to produce oxygen and hydrogen through oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) is still a great challenge to be addressed. Herein, we report a simple and versatile approach to fabricate bifunctional OER and HER electrocatalysts derived from ZIF67/MXene hybrids sulfurization of the precursors in hydrogen sulfide gas atmosphere at high temperatures. The as-prepared CoS@C/MXene nanocomposites were characterized using a series of technologies including X-ray diffraction, gas sorption, scanning electronic microscopy, transmission electronic microscopy, energy dispersive spectroscopy, and X-ray photoelectron spectroscopy.

Exploring the latest trends in chemistry, structure, coordination, and diverse applications of 1-acyl-3-substituted thioureas: a comprehensive review.

Acyl thioureas represent a privileged moiety with vast potential applicability across diverse fields, making them the subject of extensive research efforts. The inherent flexibility of thiourea facilitates the synthesis of a wide range of core structures with diverse functionalities and properties. The distinctive presence of hard and soft donor sites renders acyl thioureas inclined to act as versatile ligands, thereby engendering a diverse array of metal complexes incorporating acyl thiourea as a pivotal ligand.

System biology approach to identify the novel biomarkers in glioblastoma multiforme tumors by using computational analysis.

The most common primary brain tumor in adults is glioblastoma multiforme (GBM), accounting for 45.2% of all cases. The characteristics of GBM, a highly aggressive brain tumor, include rapid cell division and a propensity for necrosis.

Biogenic synthesis, characterization, and in vitro biological investigation of silver oxide nanoparticles (AgONPs) using Rhynchosia capitata.

The current research aimed to study the green synthesis of silver oxide nanoparticles (AgONPs) using Rhynchosia capitata (RC) aqueous extract as a potent reducing and stabilizing agent. The obtained RC-AgONPs were characterized using UV, FT-IR, XRD, DLS, SEM, and EDX to investigate the morphology, size, and elemental composition. The size of the RC-AgONPs was found to be ~ 21.

Novel isatin-triazole based thiosemicarbazones as potential anticancer agents: synthesis, DFT and molecular docking studies.

Thiosemicarbazones of isatin have been found to exhibit versatile bioactivities. In this study, two distinct types of isatin-triazole hybrids 3a and 3b were accessed copper-catalyzed azide-alkyne cycloaddition reaction (CuAAC), together with their mono and bis-thiosemicarbazone derivatives 4a-h and 5a-h. In addition to the characterization by physical, spectral and analytical data, a DFT study was carried out to obtain the optimized geometries of all thiosemicarbazones.

High performance electrochemical CO reduction over Pd decorated cobalt containing nitrogen doped carbon.

Efficient electrocatalytic CO reduction reaction (eCORR) to various products, such as carbon monoxide (CO), is crucial for mitigating greenhouse gas emissions and enabling renewable energy storage. In this article, we introduce Pd nanoparticles which are deposited over in-house synthesized nitrogen doped tubular carbon (NC) whose ends are blocked with cobalt oxide (CoOx). This composite material is denoted as Pd@CoOx/NC.

Assessment of knowledge, attitude, and practices regarding the relationship of obesity with diabetes among the general community of Pakistan.

This study sought to evaluate the influence of knowledge, attitude, and practices assessment on diabetes related to obesity in Pakistani society. Data was collected both through door to door and online survey approaches from 518 participants by using a pre-validated questionnaire. A total of 15.