Bacha Khan University

The exceptional thermal stability, low thermal conductivity, and mechanical robustness of terbium aluminum oxide, known as Terbium Aluminum Garnet (TAG), have made it a viable candidate for next-generation thermal barrier coating (TBC) applications. To address this gap, we explore the structural, electronic, mechanical, optical, and thermodynamic properties of TAG through density functional theory-based simulation. The result reveals that TAG compound exhibits excellent thermodynamic, thermal, and structural stability under various conditions. The electronic and optical properties were computed utilizing the Tran-Blaha modified Becke-Johnson potential, indicating that the TAG compound exhibits insulating characteristics, resulting in low electrical conductivity and high thermal resistance. The calculated elastic constants meet the Born criterion for mechanical stability, and the high values of bulk and shear moduli indicate that the mechanical strength and stiffness of the material are excellent. These findings highlight TAG compound as a potential candidate for advanced TBC applications, photoluminescence, and photochromism, achieving structural stability, mechanical strength, and exceptional thermal performance under extreme conditions.

This study investigates the inhibitory effects of 5 bioactive compounds isolated from Fernandoa adenophylla on two key enzymes involved in neurodegenerative diseases, Beta-secretase 1 (BACE-1) and monoamine oxidase-B (MAO-B). The compounds, namely lapachol (1), alpha-lapachone (2), peshawaraquinone (3), dehydro-alpha-lapachone (4), and the indanone derivative methyl 1,2-dihydroxy-2-(3-methylbut-2-enyl)-3-oxoindene-1-carboxylate (5) were tested in vitro and investigated by means of computational tools. Lapachol (1) resulted to be the most effective BACE-1 inhibitor of the set, while peshawaraquinone (3) strongly inhibited MAO-B. Enzyme kinetic analyses were carried out, and the inhibitory mechanisms were also elucidated. Molecular docking studies showed that the compounds target key residues in the active sites of the enzymes and density functional theory (DFT) investigation suggested a higher reactivity of lapachol (1) towards electron transfer. Overall, the findings support the potential role of these natural compounds as BACE-1 and MAO-B inhibitors.

In this study, BaSnO3 and Na-BaSnO3 perovskites were fabricated by using the Sol-gel method. The synthesized perovskites were used to photocatalytically degrade Ciprofloxacin (CF) under sunlight irradiation. EDX, FTIR, UV-vis, and XRD analysis was used to study the synthesized perovskites. The optical band gap calculated for BaSnO3 and Na-BaSnO3 using Tauc's equation and corresponds to a value of 3.3 and 2.9 eV, respectively. The PZC value of both doped and undoped perovskites was determined to be at pH 7. In the case of Na-BaSnO3, the average crystallite size increased from 0.93 to 7.87 nm. Several parameters, including pH effect, catalyst dose, and pollutant concentration at different temperatures (30, 40, 50 degrees C) values were studied to efficiently degrade CF. The result showed that the degradation percentage increased as the concentration of the antibiotic was increased to 5 ppm (18.7%) and was highest at 7 ppm (65.6%). At optimum concentration of 13 and 7 ppm and at photocatalyst dose of 20 and 10 mg for Na-BaSnO3 and BaSnO3, respectively, at Point of Zero charge (PZC) value of 7 and 50 degrees C was 71.6%. Conclusively, Na-BaSnO3 showed higher degradation of CF compared to BaSnO3 (57.9%).

Water contamination by heavy metals threatens human and environmental health. This study evaluated Pistia stratiotes L. and Lemna minor L. for remediation of cadmium (Cd), chromium (Cr VI), and lead (Pb) applied at the rate of 0, 5, 10, and 20 mg L-1 under varying pH (6-8) and electrical conductivity (EC; 1,450 and 2,150 µS cm-1) in Hoagland solution. Higher moisture content was observed at neutral pH in Lemna minor L (98.1%) and Pistia stratiotes L. (96.8%) which were decreased with increasing EC and acidic pH. P. stratiotes sustained comparatively higher moisture between pH 6-8, proving its adaptability to pH stress. Heavy metal stress significantly decreased growth of both aquatic macrophytes. Higher growth (75% and 54.5%), tolerance index (41.9% and 62.1%), and plant growth rate (0.16 and 0.07) were recorded in L. minor and P. stratiotes respectively, at neutral pH. However, acidic pH and increasing heavy metal content adversely affected mentioned parameters. The potential of macrophytes for heavy metal absorption/uptake significantly varied between the species depending upon pH and EC. The P. stratiotes absorbed higher Cr (1,614 mg kg-1), Pb (1,469 mg kg-1), and Cd (487 mg kg-1) at pH 6-7, while L. minor showed higher accumulation (1,644 mg Cr kg-1, 617 mg Cd kg-1 and 593 mg Pb kg-1) under salinity stress. Both species showed hyper-accumulation having a bio concentration factor (BCF) > 1,000) of Cd, Cr, and Pb under acidic pH and elevated EC. The P. stratiotes exhibited greater overall adaptability across pH conditions while L. minor performed better under saline environments. Therefore, Pistia stratiotes is recommended for remediation of metal-contaminated waters across variable pH regimes, whereas Lemna minor is better suited for saline and alkaline environments.

Background Zingiber officinale, generally known as ginger, contains bioactive phytochemicals, including gingerols and shogaols, that may function as reducing agents and stabilizers for the formation of nickel nanoparticles (Ni-NPs). Ginger extract-mediated nickel nanoparticles were synthesized using an eco-friendly method, and their antibacterial, antioxidant, antiparasitic, antidiabetic, anticancer, dye degrading, and biocompatibility properties were investigated. Methods UV–visible spectroscopy, fourier transform infrared spectroscopy, X-ray powder diffraction, energy-dispersive X-ray spectroscopy, and scanning electron microscopy were used to validate and characterize the synthesis of Ni-NPs. Agar well diffusion assay, alpha-amylase and glucosidase inhibitory assay, free radical scavenging assay, biocompatibility assay, and MTT assay were used to analyse the biomedical importance of Ni-NPs. Results SEM micrograph examinations revealed almost aggregates of Ni-NPs; certain particles were monodispersed and spherical, with an average grain size of 74.85 ± 2.5 nm. Ni-NPs have successfully inhibited the growth of Pseudomonas aeruginosa , Escherichia coli , and Proteus vulgaris by inducing membrane damage, as shown by the absorbance at 260 nm (A260). DPPH (2,2-diphenyl-1-picrylhydrazyl) free radicals were successfully scavenged by Ni-NPs at an inhibition rate of 69.35 ± 0.81% at 800 µg/mL. A dose-dependent cytotoxicity of Ni-NPs was observed against amastigote and promastigote forms of Leishmania tropica , with significant mortality rates of 94.23 ± 1.10 and 92.27 ± 1.20% at 1.0 mg/mL, respectively. Biocompatibility studies revealed the biosafe nature of Ni-NPs by showing RBC hemolysis up to 1.53 ± 0.81% at 400 µg/mL, which is considered safe according to the American Society for Materials and Testing (ASTM). Furthermore, Ni-NPs showed antidiabetic activity by inhibiting α-amylase and α-glucosidase enzymes at an inhibition rate of 22.70 ± 0.16% and 31.23 ± 0.64% at 200 µg/mL, respectively. Ni-NPs have shown significant cytotoxic activity by inhibiting MCF-7 cancerous cells up to 68.82 ± 1.82% at a concentration of 400 µg/mL. The IC50 for Ni-NPs was almost 190 µg/mL. Ni-NPs also degraded crystal violet dye up to 86.1% at 2 h of exposure. Conclusions In conclusion, Zingiber officinale extract was found successful in producing stable nanoparticles. Ni-NPs have shown substantial biomedical activities, and as a result, we believe these nanoparticles have potential as a powerful therapeutic agent for use in nanomedicine.