Stabilization of small organic molecules on VC and VCO MXenes: first-principles insights into the performance of van der Waals functionals and the effect of oxygen vacancies.

The adsorption of small organic molecules on pristine VC MXene and its derivatives is investigated by first-principles density functional theory calculations. By employing state-of-the-art van der Waals (vdW) density functionals, the binding affinity of studied molecules, , CH, CO, and HO on MXene adsorbents is well described by more recent vdW functionals, , SCAN-rvv10. Although both CH and CO are nonpolar molecules, on pristine and oxygen-vacancy surfaces, they show a different range of adsorption energies, in which CH is more inert and has weaker binding than CO.

Effect of a self-assembled 3D flower-like hierarchical architecture on the thermoelectric properties of Ag-doped BiS.

Powder samples of BiS and Ag-doped BiS compounds were successfully synthesized the solvothermal method. The synthesized powders were consolidated using the cold-press method and annealed at 300 °C for 3 h. The cross-sections of the consolidated samples exhibited a densely packed hierarchical architecture micro-flower-like morphology.

Zaluzanin-D enriched extract mediated copper oxide nanoparticles synthesis and their anti-oxidant, anti-inflammatory and DNA methylation altering properties.

Metal oxide nanoparticles synthesized with the aid of medicinal plant extracts are showing potential as treatment options for inflammatory diseases. Two key benefits of this synthesis method is: the synthesis process is environmentally benign and the utilization of medicinal plant-derived extracts adds to the medicinal value of the synthesized nanoparticle. Earlier, sesquiterpene lactone zaluzanin-D (ZD) has been isolated from leaves of .

3D nanoplasmonic structure for ultrahigh enhanced SERS with less variability, polarization independence, and multimodal sensing applied to picric acid detection.

Surface-enhanced Raman scattering (SERS) is recognized as a powerful analytical method. However, its efficacy is hindered by considerable signal variability stemming from factors like surface irregularities, temporal instability of the substrate, interference with substrate signal, polarization sensitivity and uneven molecular distribution. To address these challenges, a new strategy is employed to enhance the reproducibility of SERS signals.

Carbon and boron nitride quantum dots as optical sensor probes for selective detection of toxic metals in drinking water: a quantum chemical prediction through structure- and morphology-dependent electronic and optical properties.

Toxic metals present in drinking water pose a serious threat to the environment and human beings when present in abundance. In this work, we investigated the sensing ability of quantum dots (pristine CQDs, boron/nitrogen/sulphur (B/N/S)-doped CQDs, and BNQDs) of various sizes and morphologies (rectangular, circular, and triangular) towards toxic metals such as arsenic (As), cobalt (Co), nickel (Ni), copper (Cu), and lead (Pb) using quantum chemical density functional theory calculations in both gas and water phases. We probed the structural, electronic, and optical properties of the QDs.

Impact of ligand fields on Kubas interaction of open copper sites in MOFs with hydrogen molecules: an electronic structural insight.

We investigate hydrogen sorption on open copper sites in various ligand coordinations of metal-organic frameworks (MOFs), including the triangular T(CuL) in MFU-4l, the linear L(CuL) in NU2100, and the paddlewheel P(CuL) in HKUST-1 from an electronic structure perspective using DFT calculations. The ligand-field-induced splitting of d states and spd hybridizations in copper are thoroughly examined. The hybridization between Cu s, p, and d orbitals occurs in various forms to optimize the Coulomb repulsion of different ligand fields.

Analytical quality by design approach to develop an eco-friendly RP-HPLC method for estimation of irbesartan in chitosan polymeric nanoparticles: forced degradation studies and assessment of release mathematical modelling.

Irbesartan is an angiotensin converting enzyme blocker, primarily utilized for the management of hypertension and the mitigation of diabetic nephropathy progression. The present study introduces rapid, robust and environmentally sustainable reverse phase high performance liquid chromatography (RP-HPLC) validated under the analytical quality by design (AQbD) framework according to ICH guidelines. Utilizing a central composite design, the method's systemic optimization was achieved, ensuring reproducibility and accuracy.

Variational approach for Stokes flow through a two-dimensional non-uniform channel.

A variational approach is proposed to study the Stokes flow in a two-dimensional non-uniform channel. By using the stationarity of the Lagrangian, the Euler-Lagrange equations are established which leads to a simple set of ordinary differential equations to provide an estimate for the average pressure drop explicitly in terms of the channel shape function. The results for the pressure drop show an excellent agreement with the second-order extended lubrication theory.

Effect of a mesoporous NiCoO urchin-like structure catalyzed with a surface oxidized LiBH system for reversible hydrogen storage applications.

A mesoporous NiCoO urchin-like structure was synthesized by applying a facile hydrothermal method. Different concentrations of NiCoO urchin-like structures were mixed with a surface oxidized LiBH system using a wet-impregnation method, followed by heat treatment. The hydrogen storage capacity of LiBH + 25% NiCoO, LiBH + 50% NiCoO and LiBH + 75% NiCoO systems was investigated.

Hybrid machine learning-based breast cancer segmentation framework using ultrasound images with optimal weighted features.

One of the most dangerous conditions in clinical practice is breast cancer because it affects the entire life of women in recent days. Nevertheless, the existing techniques for diagnosing breast cancer are complicated, expensive, and inaccurate. Many trans-disciplinary and computerized systems are recently created to prevent human errors in both quantification and diagnosis.

Spectral energy balancing system with massive MIMO based hybrid beam forming for wireless 6G communication using dual deep learning model.

This work aims to provide an effective hybrid beam forming method with Dual-Deep-Network to overcome overhead for mm-wave massive MIMO systems. In this paper, a Dual-Deep-Network technique is described for the extraction of statistical structures from a hybrid beam forming model based on mmWave logics, as well as training logic for the network map functions. The proposed approach of DDN is trained with proper data sequences used for communication and the training phase is conducted with the norms of numerous channel variants.

Shrimp oil nanoemulsions prepared by microfluidization and ultrasonication: characteristics and stability.

Shrimp oil (SO) nanoemulsions stabilized by fish myofibrillar protein, considered as functional foods, were prepared microfluidization and ultrasonication. The study explored varying microfluidization (pressure and cycles) and ultrasonication (amplitude and sonication time) conditions that influenced emulsion properties and stability. Ultrasonicated emulsions exhibited superior emulsifying properties, adsorbed protein content, thermal stability, and centrifugal stability than microfluidized emulsions ( < 0.

Ligand based pharmacophore modelling and integrated computational approaches in the quest for small molecule inhibitors against hCA IX.

Carbonic anhydrase IX is an important biomarker to fight hypoxic tumours in both initial and metastatic stages of many forms of cancer. Overexpression of hCA IX in the hypoxic environment, has an active role in pH maintenance and makes the hCA IX a better target for the inhibitors targeting specific types of cancer stages. Being a member of the carbonic anhydrase family and having sixteen isoforms, it is important to have a selective inhibition of hCA IX to limit the disruption in the biological and metabolic pathways where other isoforms of hCA are localised and to avoid the other toxicity and adverse effects we try to find selective hCA IX inhibitors from a natural derivative.

Exploring cyclin-dependent kinase inhibitors: a comprehensive study in search of CDK-6 inhibitors using a pharmacophore modelling and dynamics approach.

Cancer prevalence and resistance issues in cancer treatment are a significant public health concern globally. Among the existing strategies in cancer therapy, targeting cyclin-dependent kinases (CDKs), especially CDK-6 is found to be one of the most promising targets, as this enzyme plays a pivotal role in cell cycle stages and cell proliferation. Cell proliferation is the characteristic feature of cancer giving rise to solid tumours.

Impact of nitrogen doping on triazole-based graphitic carbon Nitride-TiO (P25) S-scheme heterojunction for improved photocatalytic hydrogen production.

Establishing an S-scheme heterojunction is a promising method for increasing the photocatalytic activity of synthetic materials. In this study, nitrogen-doped g-CN/TiO S-scheme photocatalysts have been synthesized and examined for photocatalytic hydrogen production using thermal decomposition methods. Nitrogen-doped g-CN/TiO composites performed better than pure nitrogen-doped g-CN and TiO alone.

Evaluation of the anti-inflammatory and antioxidant properties and isolation and characterization of a new bioactive compound, 3,4,9-trimethyl-7-propyldecanoic acid from Vitex negundo.

Ethnopharmacological Relevance: Herbal medicines derived from plant extraction are affordable, more therapeutically effective, and have fewer side effects than contemporary medications. Vitex negundo L. (V.

A narrative review on the impact of sarcopenic obesity and its psychological consequence in quality of life.

Background And Aim: Sarcopenia is a multifactorial metabolic-mediated complication that affects most of the geriatric population physically and mentally. In this study, we intended to study the association between sarcopenia and psychologically related symptoms. Primary objective of the study is to explore the interplay between sarcopenic obesity, psychological consequences and Quality of life in the affected population.

Sustainable bioactivity enhancement of ZnO-Ag nanoparticles in antimicrobial, antibiofilm, lung cancer, and photocatalytic applications.

Cancer, microbial infections, and water pollution are significant challenges the modern human population faces. Traditional treatments for cancer and infections often have adverse effects and ecological consequences, while chemical methods for water decontamination can produce harmful byproducts. Metal nanoparticles, particularly zinc oxide (ZnO) and silver (Ag) nanoparticles, show promise in addressing these issues.

Development of robust noble-metal free lanthanum, neodymium doped LiNiMnO as a bifunctional electrocatalyst for electrochemical water splitting.

Catalysts for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) are at the heart of water oxidation reactions. Despite continuous efforts, the development of OER/HER electrocatalysts with high activity at low cost remains a big challenge. Herein, we report a composite material consisting of LiNiMnO, LiNi LaMnO, and LiNi NdMnO as a bifunctional electrocatalyst for OER and HER applications.

Insight into the direct conversion of methane to methanol on modified ZIF-204 from the perspective of DFT-based calculations.

Direct oxidation of methane over oxo-doped ZIF-204, a bio-mimetic metal-organic framework, is investigated under first-principles calculations based on density functional theory. In the pristine ZIF-204, the tetrahedral methane molecule anchors to an open monocopper site the so-called η configuration with a physisorption energy of 0.24 eV.

Electrochemical capacitance properties of pre-sodiated manganese oxide for aqueous Na-ion supercapacitors.

Mn-based oxides are widely investigated as electrode materials for electrochemical supercapacitors, because of their high specific capacitance in addition to the high abundance, low cost, and environmental friendliness of Mn. The pre-insertion of alkali metal ions is found to improve the capacitance properties of MnO. While the capacitance properties of MnO, MnO, P2-NaMnO, and O3-NaMnO are reported, there is no report yet on the capacitive performance of P2-NaMnO, which has already been studied as a potential positive electrode material for Na-ion batteries.

A highly efficient metal oxide incorporated metal organic framework [NdO-MIL(Fe)-88A] for the electrochemical detection of dichlorvos.

In this study, a NdO@MIL(Fe)-88A composite was prepared through a hydrothermal method and used to detect dichlorvos. The XRD result demonstrated that the prepared sensor is highly crystalline in nature. The affinity of metal oxide and MIL(Fe)-88A could be utilised to overcome low stability and sensitivity owing to their synergistic and electronic effects.

synthesis of polythiophene encapsulated 2D hexagonal boron nitride nanocomposite based electrochemical transducer for detection of 5-fluorouracil with high selectivity.

It is difficult for the scientific community to develop a nonenzymatic sensing platform for extremely sensitive and selective detection of specific biomolecules, antibiotics, food adulterants, heavy metals, One of the most significant chemotherapy drugs, 5-fluorouracil (5-Fu), which is used to treat solid malignancies, has a fluorine atom in the fifth position of the uracil molecule. Recognizing the secure and effective dosing of drugs for chemotherapy continues to be a critical concern in cancer disease management. The maintenance of the optimal 5-Fu concentration is dependent on the presence of 5-Fu in biofluids.

Biodegradable isocyanate-free polyurethane films a noncatalytic route: facile modified polycaprolactone triol and biobased diamine as precursors.

A facile synthesis of isocyanate free polyurethanes (PU) was executed by the reaction of biodegradable cyclic carbonate and sustainable diamines generated chemical modification. The biodegradable polyol polycaprolactone triol (PCL) was transformed into a new glycerol carbonate derivative, PCL-(COOGC), and subjected to polyaddition with the diamines linalool diamine (LLDA), isosorbide diamine (ISODA) and hexamethylene diamine (HDA). Polyaddition of PCL-(COOGC) with the above diamine precursors was conducted a one-pot reaction under catalyst-free reaction conditions prior to film casting.