Development of anti-scale poly(aspartic acid-citric acid) dual polymer systems for water treatment.

The formation of calcium sulphate and calcium carbonate scale poses major problems in heat exchangers and water cooling systems, thereby affecting the performance of these types of equipment. In order to inhibit these scale formations, new types of biodegradable water soluble single polymer and dual poly(aspartic acid-citric acid) polymers were developed and tested. The effectiveness of single polymer and four different compositions of poly aspartic acid and citric acid dual polymer systems as scale inhibitors were evaluated. Details of the synthesis, thermal stability, scale inhibition and the morphological characterization of single and dual polymers are presented in this scientific paper. It was found that the calcium sulphate scale inhibition rate was in the range 76.06-91.45%, while the calcium carbonate scale inhibition rate observed was in the range 23.37-30.0% at 65-70 °C. The finding suggests that the water soluble dual polymers are very effective in sulphate scale inhibition in comparison of calcium carbonate scale inhibition.

Toxicological assessment of divalent ion-modified ZnO nanomaterials through artificial intelligence and in vivo study.

The nanotechnology-driven industrial revolution widely relies on metal oxide-based nanomaterial (NM). Zinc oxide (ZnO) production has rapidly increased globally due to its outstanding physical and chemical properties and versatile applications in industries including cement, rubber, paints, cosmetics, and more. Nevertheless, releasing Zn2+ ions into the environment can profoundly impact living systems and affect water-based ecosystems, including biological ones. In aquatic environments, Zn2+ ions can change water properties, directly influencing underwater ecosystems, especially fish populations. These ions can accumulate in fish tissues when fish are exposed to contaminated water and pose health risks to humans who consume them, leading to symptoms such as nausea, vomiting, and even organ damage. To address this issue, safety of ZnO NMs should be enhanced without altering their nanoscale properties, thus preventing toxic-related problems. In this study, an eco-friendly precipitation method was employed to prepare ZnO NMs. These NMs were found to reduce ZnO toxicity levels by incorporating elements such as Mg, Ca, Sr, and Ba. Structural, morphological, and optical properties of synthesized NMs were thoroughly investigated. In vitro tests demonstrated potential antioxidative properties of NMs with significant effects on free radical scavenging activities. In vivo, toxicity tests were conducted using Oreochromis mossambicus fish and male Swiss Albino mice to compare toxicities of different ZnO NMs. Fish and mice exposed to these NMs exhibited biochemical changes and histological abnormalities. Notably, ZnCaO NMs demonstrated lower toxicity to fish and mice than other ZnO NMs. This was attributed to its Ca2+ ions, which could enhance body growth metabolism compared to other metals, thus improving material safety. Furthermore, whether nanomaterials' surface roughness might contribute to their increased toxicity in biological systems was investigated utilizing computer vision (CV)-based AI tools to obtain SEM images of NMs, providing valuable image-based surface morphology data that could be correlated with relevant toxicology studies.

Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studies.

This study reports the synthesis and analysis of biologically active acylthiourea compounds (1 and 2) with a cyclohexyl moiety. The compounds were characterized using UV-Visible, FT-IR, 1H/13C NMR, and elemental analysis. The crystal structure of 2 was solved, revealing intra- and inter-molecular hydrogen bonds. Density functional theory (DFT) calculations provided insights into chemical reactivity and non-covalent interactions. Cytotoxicity assays showed the cyclohexyl group enhanced the activity of compound 2 compared to compound 1. Epoxide hydrolase 1 was predicted as the enzyme target for both compounds. We modeled the structure of epoxide hydrolase 1 and performed molecular dynamics simulation and docking studies. Additionally, in silico docking with SARS-CoV-2 main protease, human ACE2, and avian influenza H5N1 hemagglutinin indicated strong binding potential of the compounds. This integrated approach improves our understanding of the biological potential of acylthiourea derivatives.