Lipoxin A4 analogue, BML-111, reduces platelet activation and protects from thrombosis.

Formyl peptide receptors (FPRs) are members of seven transmembrane G protein-coupled receptors superfamily that exhibit different responses based on the nature of stimulating ligand type. FPRs have been shown to be present in platelets and regulate their function. However, the effect of formyl peptide receptor 2 (FPR2/ALX) lipid ligands on platelets has not yet been addressed. Hence, we sought to study the role of FPR2/ALX ligand and lipoxin A4 lipid analogue, BML-111, in the modulation of platelet function and thrombus formation. Immunofluorescence microscopy showed subcellular distribution and peripheral mobilisation of FPR2/ALX in stimulated platelets. This variation in distribution was further confirmed using flow cytometry. BML-111 inhibited a range of platelet activities in a dose-dependent manner in response to several platelet agonists. This included aggregation, fibrinogen binding to integrin αIIbß3, α-granule secretion, dense granule secretion, Ca2 + mobilisation and integrin αIIbß3-mediated outside-in signaling. The selectivity of BML-111 for FPR2/ALX was confirmed using FPR2/ALX deficient mice in flow cytometry assays. In vitro thrombus formation was also inhibited by various concentrations of BML-111. Moreover, the levels of vasodilator stimulated phosphorylation (VASP-S157) increased significantly after BML-111 treatment in resting and stimulated platelets via protein kinase A (PKA) independently of cyclic adenosine monophosphate (cAMP) signaling. Together, our findings demonstrate the significance of BML-111 as a modulator of platelet function via FPR2/ALX and unravel the thrombo-protective potentials of BML-111 induced signaling against thrombo-inflammatory diseases.

Prevalence and associated factors of needle stick and sharp injuries among nurses: A cross-sectional study.

Objectives: Workplace safety is essential to occupational health practices among healthcare providers, especially for nurses vulnerable to work-related hazards such as needle stick and sharp injuries. In Yemen, the underestimation and absence of reporting system and lack of health supplies in a collapsed health system exacerbated the needle stick and sharp injuries. This study aimed to identify the prevalence and associated factors of needle stick and sharp injuries among nurses in Taiz, Yemen. Methods: A cross-sectional study was conducted on a sample of 151 nurses working in three public hospitals in Taiz City. A semi-structured questionnaire was designed and delivered to the participants. Results: The prevalence of needle stick and sharp injuries among nurses was very high (95.36%), and around half were injured more than five times. Female nurses and those in an emergency department were more likely to be subjected to needle stick and sharp injuries (p = 0.018 and 0.021, respectively). Needle stick was the most common cause of injury (62.77%), and the fingers were the most exposed injury site (79.17%). Non-reporting injuries were very high (73.61%), and only one-third (34.21%) of them proceeded in the process of management, and less than one-quarter (23.68%) had been vaccinated. Conclusion: The prevalence of needle stick and sharp injuries among nurses in Taiz was very high, and determined by gender and place of work. Post-injury reporting and precautions were poor, which may increase the prevalence of hospital-acquired infections among clients and healthcare providers.

MoO3 nanoplates reinforced the structural, electrical, mechanical, and antibacterial characteristics of polyvinyl pyrrolidone/sodium alginate polymer blend for optoelectronics and biological applications.

Organic/Inorganic nanostructures enable the development of new functional materials for optoelectronics and biological applications. In this work, nanocomposite films of polyvinyl pyrrolidone (PVP) and sodium alginate (NaAlg) blend matrix (30/70 wt%) filled with molybdenum trioxide (MoO3) nanoplates were prepared using solution casting procedure. The effect of MoO3 nanoplates on structural, optical, electrical and antibacterial characteristics of pure PVP/NaAlg blend was investigated. The sizes of MoO3 nanoplates had dimensions between 90 and 420 nm with orthorhombic phase as indicated by the TEM and XRD techniques. Also, the XRD patterns of filled films suggested that the presence of crystalline phases of MoO3 within PVP/NaAlg matrix. FTIR analysis revealed the primary vibrational peaks of PVP and NaAlg, whose strength altered randomly after filling. The UV absorption increased gradually and shifted to the higher wavelength side. The alternating current (AC) conductivity and dielectric parameters were improved with increasing MoO3 concentration. The antibacterial activity against Staphylococcus aureus and Escherichia coli increased with increase of MoO3 nanoplates concentration. The filled PVP/NaAlg-MoO3 samples displayed considerable enhancements in the values of Young's modulus (Y), tensile stress (σt) and elongation at break (εB). The obtained results imply that these nanocomposite films can be potentially used in optoelectronics and biological applications.

A Comparative Cross-sectional Study on Prevalence of Low Birth Weight and its Anticipated Risk Factors.

Objective. This study aims to highlight the low birth weight (LBW) in Taiz City (Yemen), as LBW is one of the public health challenges experiencing a profound effect on newborns. Methods. This was a cross-sectional study since the interview and medical records were the sources of data to be analyzed by SPSS. Results. The findings of this study include; a high prevalence of LBW (39.11%), the maternal age was not associated with LBW (P = .68), and education level, economic status, residence place, and health status were not associated with LBW (P < .05). Although the pre-pregnancy BMI, during-pregnancy BMI, MUAC, and gestational age were significantly associated with LBW (P < .05), the only risk factor was gestational age (OR = 9.606, CI = 3.988-23.135, P = .00). Conclusion. LBW is highly prevalent in Taiz (Yemen), so providing good healthcare services is essential to manage LBW incidence.

Perspectives, practices, and challenges of online teaching during COVID-19 pandemic: A multinational survey.

The result of the movement restrictions during the COVID-19 pandemic was an impromptu and abrupt switch from in-person to online teaching. Most focus has been on the perception and experience of students during the process. The aim of this international survey is to assess staffs' perspectives and challenges of online teaching during the COVID-19 lockdown. Cross-sectional research using a validated online survey was carried out in seven countries (Brazil, Saudi Arabia, Jordan, Indonesia, India, the United Kingdom, and Egypt) between the months of December 2021 and August 2022, to explore the status of online teaching among faculty members during the COVID-19 pandemic. Variables and response are presented as percentages while logistic regression was used to assess the factors that predict levels of satisfaction and the challenges associated with online instruction. A total of 721 response were received from mainly male (53%) staffs. Most respondents are from Brazil (59%), hold a Doctorate degree (70%) and have over 10 years of working experience (62%). Although, 67% and 79% have relevant tools and received training for online teaching respectively, 44% report that online teaching required more preparation time than face-to-face. Although 41% of respondents were uncertain about the outcome of online teaching, 49% were satisfied with the process. Also, poor internet bandwidth (51%), inability to track students' engagement (18%) and Lack of technical skills (11.5%) were the three main observed limitations. Having little or no prior experience of online teaching before the COVID-19 pandemic [OR, 1.58 (95% CI, 1.35-1.85)], and not supporting the move to online teaching mode [OR, 0.56 (95% CI,0.48-0.64)] were two main factors independently linked with dissatisfaction with online teaching. While staffs who support the move to online teaching were twice likely to report no barriers [OR, 2.15 (95% CI, 1.61-2.86)]. Although, relevant tools and training were provided to support the move to online teaching during COVID-19 lockdown, barriers such as poor internet bandwidth, inability to track students' engagement and lack of technical skills were main limitations observed internationally by teaching staffs. Addressing these barriers should be the focus of higher education institution in preparation for future disruptions to traditional teaching modes.

A highly explicit electrochemical biosensor for catechol detection in real samples based on copper-polypyrrole.

Catechol is a pollutant that can lead to serious health issues. Identification in aquatic environments is difficult. A highly specific, selective, and sensitive electrochemical biosensor based on a copper-polypyrrole composite and a glassy carbon electrode has been created for catechol detection. The novelty of this newly developed biosensor was tested using electrochemical techniques. The charge and mass transfer functions and partially reversible oxidation kinetics of catechol on the redesigned electrode surface were examined using electrochemical impedance spectroscopy and cyclic voltammetry scan rates. Using cyclic voltammetry, chronoamperometry, and differential pulse voltammetry, the characteristics of sensitivity (8.5699 µA cm-2), LOD (1.52 × 10-7 µM), LOQ (3.52 × 10-5 µM), linear range (0.02-2500 µM), specificity, interference, and real sample detection were investigated. The morphological, structural, and bonding characteristics were investigated using XRD, Raman, FTIR, and SEM. Using an oxidation-reduction technique, a suitable biosensor material was produced. In the presence of interfering compounds, it was shown that it was selective for catechol, like an enzyme.

High adsorption performance for trace lead (II) cation from sewage by Fe/Cu metal organic nanosheets modified with terephthalic acid.

A two-dimensional nanoflake (Fe/Cu-TPA) was prepared through a simple ultrasonic-centrifuge method. Fe/Cu-TPA has prominent performance on the removal of Pb2+ with low consistences. More than 99% lead (II) (Pb2+) was removed. The adsorption equipoise was established within 60 min for 50 mg L-1 Pb2+. Fe/Cu-TPA shows excellent regenerability with 19.04% decline of Pb2+ adsorption competence in 5 cycles. There are two models for Fe/Cu-TPA adsorption of Pb2+, pseudo-second-order dynamic model and Langmuir isotherm model, with a utmost adsorption competence of 213.56 mg g-1. This work offers a new candidate material for the industrial-grade Pb2+ adsorbents with promising application prospect.

Utilization of Corncob as an Immobilization Matrix for a Xylanolytic Yeast Strain.

Immobilization of microbial cells for the production of industrially important enzymes has been reported to offer the advantages of recyclability, higher yields and cost effectiveness. The search for an appropriate matrix that is affordable and easy to prepare is a significant topic in microbial biotechnology. Here, an abundant type of agro-industrial waste-corncob-was utilized as an immobilization matrix for the production of xylanase from an indigenous yeast strain, Saccharomyces cerevisiae MK-157. This is the first report describing xylanase production from immobilized S. cerevisiae. To render the corncob matrix more porous, alkaline pretreatment was undertaken and yeast cells were immobilized on the matrix by cultivating at 30 °C for 48 h in Sabouraud dextrose broth. After incubation, the immobilized matrix was transferred to mineral salt medium containing 1% xylan and incubated at 30 °C for 24 h. Xylanase production was determined in cell-free culture supernatant and the matrix was recycled for up to seven cycles. Moreover, xylanase-mediated saccharification was carried out using sugarcane bagasse as a substrate and the release of reducing sugars was monitored. The results showed that the immobilized yeast produced 4.97 IU mL-1 xylanase in the first production cycle, indicating a >tenfold increase compared to the free cells. Xylanase production further increased to its maximum levels (9.23 IU mL-1) in the fourth production cycle. Nonetheless, the cells retained 100% productivity for up to seven cycles. The volumetric and specific productivity of xylanase were also the highest in the fourth cycle. Scanning electron microscopy images revealed the rough surface of the untreated corncob, which became more porous after alkaline pretreatment. Immobilized yeast cells were also visible on the corncob pieces. The saccharification of a natural resource-sugarcane bagasse-using xylanase preparation yielded 26 mg L-1 of reducing sugars. Therefore, it can be concluded that yeast strains can yield sufficient quantities of xylanase, allowing possible biotechnological applications. Moreover, corncob can serve as a cost-effective matrix for industrially important yeast strains.

Computational approaches for innovative anti-viral drug discovery using Orthosiphon aristatus blume miq against dengue virus.

Dengue virus has emerged as infectious mosquito borne disease involved in lowering platelets and white blood cells (WBC) count particularly. The genome structure is based on several structural and non-structural proteins essential for viral replication and progeny. One of the major proteins of replication is non-structural protein 3 (NS3) that transforms polyproteins into functional proteins with a cofactor non-structural protein (NS2B). Heat Shock Protein 70 (HSP70), is a human protein that assists in replication, viral entry and virion synthesis. Therefore, to inhibit the spread of dengue infection, there is a need of antivirals targeting replication proteins and other human proteins that help in dengue virus multiplication. By systemic approach based on molecular docking, ADMET (absorption, distribution, metabolism, excretion and toxicity) properties and molecular dynamic simulation (MD), potent inhibitors can be predicted. Inhibition of NS2B/NS3 dengue and HSP70 proteins involved in multiple steps in dengue virus progression can be prevented by using different phytochemicals. Molecular docking was performed using AutoDock Vina, PatchDock, and SwissDock. Interactions of obtained complex were observed in PyMOL and PLIP. Validation was checked by PROCHEK, simulation was performed using iMODS followed by preclinical testing by admetSAR. Ladanein, a flavonoid of Orthosiphon aristatus, was obtained as the lead compound to inhibit major replication protein of dengue virus with inhibitory potential against HSP70 protein. In summary, various in silico approaches were used to obtain the best phytochemical having anti-dengue potential.Communicated by Ramaswamy H. Sarma.

Cross-Regulation between Autophagy and Apoptosis Induced by Vitamin E and Lactobacillus Plantarum through Beclin-1 Network.

Autophagy and apoptosis are two important regulatory mechanisms for how the body can respond to diseases. This study was designed to investigate the protective actions of vitamin E (Vit-E) and lactobacillus plantarum (Lac-B) against mercuric chloride (HgCl2)-induced kidney injury. Thirty albino rats were divided into five groups: group 1 served as the normal group; rats in group 2 received high doses of HgCl2; rats in groups 3, 4 and 5 were given Vit-E, Lac-B and the combination of Vit-E and Lac-B, respectively along with HgCl2 for two weeks. HgCl2 provoked renal injury, manifested by elevation in serum urea, urea nitrogen and creatinine. Kidney levels of oxidative stress and inflammation were markedly increased post HgCl2 administration. Moreover, HgCl2 significantly elevated the gene expression levels of VCAM-1 and cystatin C, while podocin was downregulated. Additionally, it markedly decreased the protein expression of Beclin-1 and Bcl-2. Histopathological examination revealed massive degeneration with congested blood vessels following HgCl2 administration. Treatment with Vit-E or/and Lac-B restored the normal levels of the previously mentioned parameters, as well as improved the morphology of kidney tissues. Both Vit-E and Lac-B provided a protective effect against HgCl2-induced kidney damage by regulating autophagy and apoptosis.

Cation Incorporation and Synergistic Effects on the Characteristics of Sulfur-Doped Manganese Ferrites S@Mn(Fe2O4) Nanoparticles for Boosted Sunlight-Driven Photocatalysis.

In the present work, sulfur-doped manganese ferrites S@Mn(Fe2O4) nanoparticles were prepared by using the sol-gel and citrate method. The concentration of sulfur varied from 1 to 7% by adding Na2S. The samples were characterized by performing Fourier Transformed Infrared Spectroscopy (FTIR), Energy Dispersive X-ray (EDX), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Ultraviolet-Visible spectroscopy (UV-Visible). The synthesized sulfur-doped manganese ferrites were applied to evaluate the photocatalytic degradation of the dyes. Further, the degradation studies revealed that the nanoparticles successfully degraded the methylene blue dye by adding a 0.006 g dose under the sunlight. The sulfur-doped manganese ferrite nanoparticles containing 3% sulfur completely degraded the dye in 2 h and 15 min in aqueous medium. Thus, the ferrite nanoparticles were found to be promising photocatalyst materials and could be employed for the degradation of other dyes in the future.

Synthesis, In Vitro Biological Evaluation and In Silico Molecular Docking Studies of Indole Based Thiadiazole Derivatives as Dual Inhibitor of Acetylcholinesterase and Butyrylchloinesterase.

The current study was conducted to obtain hybrid analogues of indole-based thiadiazole derivatives (1-16) in which a number of reaction steps were involved. To examine their biological activity in the presence of the reference drug Donepezil (0.21 ± 0.12 and 0.30 ± 0.32 M, respectively), the inhibitory potentials of AChE and BuChE were determined for these compounds. Different substituted derivatives showing a varied range of inhibitory profiles, when compared to the reference drug, analogue 8 was shown to have potent activity, with IC50 values for AchE 0.15 ± 0.050 M and BuChE 0.20 ± 0.10, respectively, while other substituted compounds displayed good to moderate potentials. Varied spectroscopic techniques including 1H, 13CNMR and HREI-MS were used to identify the basic skeleton of these compounds. Furthermore, all analogues have a known structure-activity relationship (SAR), and molecular docking investigations have verified the binding interactions of molecule to the active site of enzymes.

Molecular iodine-promoted oxidative cyclization for the synthesis of 1,3,4-thiadiazole-fused- [1,2,4]-thiadiazole incorporating 1,4-benzodioxine moiety as potent inhibitors of α-amylase and α-glucosidase: In vitro and in silico study.

Twenty-five analogs were synthesized based on 1,3,4-thiadiazole-fused-[1,2,4]-thiadiazole incorporating 1,4-benzodioxine moiety (1-25) and then tested for the antidiabetic profile. The entire afforded derivatives showed varied inhibition profiles ranging between 0.70 ± 0.01 and 30.80 ± 0.80 µM (against α-amylase) in comparison to standard acarbose (12.80 ± 0.10 µM). Similarly, synthetics analogs also displayed a varied range of α-glucosidase activity ranging from 0.80 ± 0.01 µM to IC50 = 29.70 ± 0.40 µM (against α-glucosidase) as compared to standard acarbose (IC50 = 12.90 ± 0.10 µM). Among synthesized analogs, compound 22 showed excellent potency due to the presence of di-hydroxy substitutions at the 2,3-position of the aryl ring. For all analogs, the structure-activity relationship was carried out based on the pattern of substitutions around the aryl ring, and further, the potent analogs were subjected to a molecular docking study to analyze how active residues of targeted enzymes interact with active parts of newly prepared analogs. The result obtained shows that these compounds furnish several key interactions with enzyme active sites and, hence, enhanced their enzymatic activities.

Fabrication of a Ternary Nanocomposite g-C3N4/Cu@CdS with Superior Charge Separation for Removal of Organic Pollutants and Bacterial Disinfection from Wastewater under Sunlight Illumination.

The synthesis of a photo-catalyst with a narrow bandgap and efficient capability to degrade contaminants in the presence of sunlight is currently challenging but exciting. In this work, an efficient photocatalytic ternary nanocomposite g-C3N4/Cu@CdS has been synthesized successfully by using the co-precipitation method. The synthesized composite was then characterized by SEM, XRD studies, EDX analysis, and ultra-violet-visible (UV-VIS) spectroscopy. The catalytic efficiency for the methylene blue (MB) dye and drug degradation (ciprofloxacin) was assessed by UV-visible absorption spectra. Gram-positive and Gram-negative bacteria were used to test the fabrication composite's antibacterial properties. Various compositions (1%, 3%, 5%, 7%, and 9%) of/Cu@CdS nanocomposite (NCs) and 20%, 30%, 40%, 50%, and 60% of g-C3N4 NCs were prepared. Results reveal that 5%Cu@CdS and 40%g-C3N45%Cu@CdS showed maximum antibacterial activity and photocatalytic degradation of dye and drug. The X-ray pattern showed no remarkable change in doped and pristine CdS nanoparticles (NPs). The efficient photocatalytic degradation activity of the fabricated ternary nanocomposite against MB dye and ciprofloxacin an antibiotic drug makes it a viable contender for solving environmental problems.

Simultaneous Quantification of Opioids in Blood and Urine by Gas Chromatography-Mass Spectrometer with Modified Dispersive Solid-Phase Extraction Technique.

Common methodologies such as liquid-liquid extraction and solid-phase extraction are applied for the extraction of opioids from biological specimens i.e., blood and urine. Techniques including LC-MS/LC-MSMS, GC-MS, etc. are used for qualitative or quantitative determination of opioids. The goal of the present work is to design a green, economic, rugged, and simple extraction technique for famous opioids in human blood and urine and their simultaneous quantification by GC-MS equipped with an inert plus electron impact (EI) ionization source at SIM mode to produce reproducible and efficient results. Morphine, codeine, 6-acetylmorphine, nalbuphine, tramadol and dextromethorphan were selected as target opioids. Anhydrous Epsom salt was applied for dSPE of opioids from blood and urine into acetonitrile extraction solvent with the addition of sodium phosphate buffer (pH 6) and n-hexane was added to remove non-polar interfering species from samples. BSTFA was used as a derivatizing agent for GC-MS. Following method validation, the LOD/LLOQ and ULOQ were determined for morphine, codeine, nal-buphine, tramadol, and dextromethorphan at 10 ng/mL and 1500 ng/mL, respectively, while the LOD/LLOQ and ULOQ were determined for 6-acetylmorphine at 5 ng/mL and 150 ng/mL, respectively. This method was applied to real blood and urine samples of opioid abusers and the results were found to be reproducible with true quantification.

Comparative Evaluation of Various Extraction Techniques for Secondary Metabolites from Bombax ceiba L. Flowering Plants along with In Vitro Anti-Diabetic Performance.

Bombax ceiba L. (Family: Malvaceae) was rightly called the "silent doctor" in the past as every part of it had medicinal value. For centuries, humans have used this plant according to the traditional medicinal systems of China, Ayurveda, and tribal communities. Recently, with an emerging interest in herbals, attention has been paid to scientifically validating medicinal claims for the treatment of diabetes using secondary metabolites of B. ceiba L. flowers. In the present study, specific secondary metabolites from the flowers of B. ceiba L. were isolated in good yield using the solvent extraction methodology, and their in vitro anti-diabetic efficacy was examined. Extraction efficiency of each solvent for secondary metabolites was found in following order: water > ethanol> methanol > chloroform > petroleum ether. Quantitative analysis of secondary metabolites showed 120.33 ± 2.33 mg/gm polyphenols, 60.77 ± 1.02 mg/g flavonoids, 60.26 ± 1.20 mg/g glycosaponins, 0.167 ± 0.02 mg/g polysaccharides for water extract; 91.00 ± 1.00 mg/g polyphenols, 9.22 ± 1.02 mg/g flavonoids, 43.90 ± 0.30 mg/g glycosaponins, 0.090 ± 0.03 mg/g poly saccharides for ethanol extract; 52.00 ± 2.64 mg/g polyphenols, 35.22 ± 0.38 mg/g flavonoids, 72.26 ± 1.05 mg/g glycosaponins, 0.147 ± 0.01 mg/g polysaccharides for methanol extract; 11.33 ± 0.58 mg/g polyphenols, 23.66 ± 1.76 mg/g flavonoids, 32.8 ± 0.75 mg/g glycosaponins, 0.013 ± 0.02 mg/g polysaccharides for chloroform extract; and 3.33 ± 1.53 mg/g polyphenols, 1.89 ± 1.39 mg/g flavonoids, 21.67 ± 1.24 mg/g glycosaponins, 0.005 ± 0.01 mg/g polysaccharides for petroleum ether extract. Glucose uptake by yeast cells increased 70.38 ± 2.17% by water extract.

Integration of Mn-ZnFe2O4 with S-g-C3N4 for Boosting Spatial Charge Generation and Separation as an Efficient Photocatalyst.

The disposal of dyes and organic matter into water bodies has become a significant source of pollution, posing health risks to humans worldwide. With rising water demands and dwindling supplies, these harmful compounds must be isolated from wastewater and kept out of the aquatic environment. In the research presented here, hydrothermal synthesis of manganese-doped zinc ferrites' (Mn-ZnFe2O4) nanoparticles (NPs) and their nanocomposites (NCs) with sulfur-doped graphitic carbon nitride (Mn-ZnFe2O4/S-g-C3N4) are described. The samples' morphological, structural, and bonding features were investigated using SEM, XRD, and FTIR techniques. A two-phase photocatalytic degradation study of (0.5, 1, 3, 5, 7, 9, and 11 wt.%) Mn-doped ZnFe2O4 NPs and Mn-ZnFe2O4/(10, 30, 50, 60, and 70 wt.%) S-g-C3N4 NCs against MB was carried out to find the photocatalyst with maximum efficiency. The 9% Mn-ZnFe2O4 NPs and Mn-ZnFe2O4/50% S-g-C3N4 NCs exhibited the best photocatalyst efficiency in phase one and phased two, respectively. The enhanced photocatalytic activity of the Mn-ZnFe2O4/50% S-g-C3N4 NCs could be attributed to synergistic interactions at the Mn-ZnFe2O4/50% S-g-C3N4 NCs interface that resulted in a more effective transfer and separation of photo-induced charges. Therefore, it is efficient, affordable, and ecologically secure to modify ZnFe2O4 by doping with Mn and homogenizing with S-g-C3N4. As a result, our current research suggests that the synthetic ternary hybrid Mn-ZnFe2O4/50% S-g-C3N4 NCs may be an effective photocatalytic system for degrading organic pollutants from wastewater.

Magnetic, Electronic, and Optical Studies of Gd-Doped WO3: A First Principle Study.

Tungsten trioxide (WO3) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO3 and gadolinium (Gd)-doped WO3 are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO3 is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO3 acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO3 material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO3's band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO3 becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO3 system is AFM. The pure WO3 is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 µB.

Synthesis, In Vitro Anti-Microbial Analysis and Molecular Docking Study of Aliphatic Hydrazide-Based Benzene Sulphonamide Derivatives as Potent Inhibitors of α-Glucosidase and Urease.

A unique series of sulphonamide derivatives was attempted to be synthesized in this study using a new and effective method. All of the synthesized compounds were verified using several spectroscopic methods, including FTIR, 1H-NMR, 13C-NMR, and HREI-MS, and their binding interactions were studied using molecular docking. The enzymes urease and α-glucosidase were evaluated against each derivative (1-15). When compared to their respective standard drug such as acarbose and thiourea, almost all compounds were shown to have excellent activity. Among the screened series, analogs 5 (IC50 = 3.20 ± 0.40 and 2.10 ± 0.10 µM) and 6 (IC50 = 2.50 ± 0.40 and 5.30 ± 0.20 µM), emerged as potent molecules when compared to the standard drugs acarbose (IC50 = 8.24 ± 0.08 µM) and urease (IC50 = 7.80 ± 0.30). Moreover, an anti-microbial study also demonstrated that analogs 5 and 6 were found with minimum inhibitory concentrations (MICs) in the presence of standard drugs streptomycin and terinafine.

Design, Synthesis, In Silico Testing, and In Vitro Evaluation of Thiazolidinone-Based Benzothiazole Derivatives as Inhibitors of α-Amylase and α-Glucosidase.

In this study, a stepwise reaction afforded thiazolidinone-based benzothiazole derivatives 1-15, and the synthesized derivatives were then screened for biological significance and found to be the leading candidates against α-amylase and α-glucosidase enzymes. Almost all derivatives showed excellent to good activity ranging against α-amylase, IC50 = 2.10 ± 0.70 to 37.50 ± 0.70 µM, and α-glucosidase, IC50 = 3.20 ± 0.05 to 39.40 ± 0.80 µM. Some analogues such as 4 (2.40 ± 0.70 and 3.50 ± 0.70 µM), 5 (2.30 ± 0.05 and 4.80 ± 0.10 µM), and 6 (2.10 ± 0.70 and 3.20 ± 0.70 µM) were found with folds better activity than that of the standard drug acarbose (9.10 ± 0.10 and 10.70 ± 0.10 µM), respectively. Moreover, the structure-activity relationship (SAR) has been established for all compounds. A molecular docking study has been carried out to explore the binding interactions against α-amylase and α-glucosidase enzymes.