Search

In this study, we synthesized a novel ceramic material Bi0.5Na0.5Ti0.95(Ni0.2Fe0.2Sb0.6)0.05O3named BNT-NFS via the solid-state route and assessed its efficacy as a photocatalyst for removing methylene blue dye from wastewater. The synthesized samples underwent thorough characterization using thermogravimetric analysis combined differential thermal analysis TGA-TDA, X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET) analysis, and UV–Visible measurements. TGA-DTA and XRD analyses confirmed the successful formation of BNT-NFS material at 1150 °C, exhibiting a hexagonal phase structure. FTIR analysis revealed an intense band at 421 cm−1, corresponding to metal-oxide vibrations in the BNT-NFS spectrum. SEM observations unveiled a distinct microstructure of BNT-NFS composed of grains of varying sizes. BET analysis indicated that the prepared BNT-NFS powder possessed a significant specific surface area of 261.36 m2/g. Optical and photocatalytic assessments demonstrated that BNF-NFS perovskite is a semiconductor material with a band gap of 2.73 eV, exhibiting satisfactory photocatalytic activity for methylene blue MB dye removal. Notably, the removal efficiency reached 60% after 210 min of exposure to sunlight irradiation. This result is better than that registered for the pristine BNT.

AbstractA detailed multistep framework combining quantitative structure-activity relationship, global reactivity, absorption, distribution, metabolism and elimination properties, molecular docking and molecular dynamics simulation (MD) on a series of Selective Estrogen Receptor Down-Regulators (SERDs) interacting with Estrogen Receptor α (ERα) has been performed. The partial least squares regression method derived an empirical model with better predictive capability. The results of global reactivity descriptors revealed that all the compounds are considered strong electrophiles, allowing them to participate in polar reactions more easily. The Brain Or IntestinaL EstimateD permeation diagram revealed that compounds 49and 31were predicted to be well absorbed by the human gastrointestinal tract and would not enter the brain. The elucidation of the binding mode between the most active compounds that comply with Lipinski’s and Veber’s rules from the dataset and ERα targets was explored by molecular docking. The MD simulations were performed for 100 ns on the best compounds, which indicated their stability state under dynamics simulations. These findings are expected to help predict the anticancer activities of the studied SERD compounds and better understand their binding mechanism with ERα targets.Communicated by Ramaswamy H. Sarma