• Bioactive molecules from Rosmarinus Officinalis. • New Anti-Alzheimer drugs. • In silco modelling. • Docking studies. • ADMET investigations.

This study aimed to synthesize a novel series of N-heterocyclic compounds and evaluate their integrated pharmacological potential by coupling in vitro selective cytotoxicity on tumor and normal cell lines with predictive in silico ADME-Tox profiling. This research highlights the anti-cancer potential of twelve synthesized compounds, five of which are new chemical entities never before described in the literature. Their detailed structural characterization (NMR ¹H, ¹³C, IR), combined with in silico predictions (ADME-Tox), confirmed their ability to cross essential biological barriers, in particular the intestinal membrane and, for certain derivatives, the BBB. Biological evaluations conducted on SH-SY5Y (neuroblastoma) and HCT116 (colorectal carcinoma) cell lines revealed several compounds with IC₅₀ values lower than those of cisplatin while exhibiting reduced cytotoxicity towards the normal human epithelial BEAS-2B cell line. In particular, the compound (1H-imidazol-1-yl)methanol (designated as Compound 6 ) stands out with IC₅₀ values of 6.97 ± 0.06 µM on SH-SY5Y and 10.70 ± 0.33 µM on HCT116, significantly lower than those of cisplatin under the same experimental conditions. This profile, combined with virtually no toxicity on normal BEAS-2B cells (IC₅₀ > 800 µM), highlights its remarkable selectivity. These results highlight optimized pharmacological properties and suggest the potential for developing selective therapeutic agents against different types of cancer, particularly neuronal and colorectal tumors. Future research will focus on in-depth mechanistic studies and in vivo validation to optimize the efficacy, pharmacokinetics, and safety of these promising molecules.

Thujone is a naturally occurring bicyclic monoterpene ketone found in several aromatic plants, particularly species belonging to the genera Artemisia, Salvia and Thuja. Its chemical diversity, biological activities and potential toxicological effects have attracted considerable scientific interest, particularly because of its historical association with absinthe and its neuroactive properties. This review critically examines current knowledge of thujone, focusing on its chemical structure, stereochemistry, natural occurrence, biosynthesis, extraction, analytical characterisation, neuropharmacological activities and toxicological significance. Particular attention is given to the structural differences between α- and β-thujone and their implications for biological activity and safety assessment. The review also discusses the influence of botanical sources, chemotypic variation, geographical and environmental factors, and extraction procedures on the composition of thujone-containing essential oils. Available experimental evidence indicates that thujone can modulate gamma-aminobutyric acid type A (GABA(A)) receptor activity, providing a mechanistic basis for its neuroexcitatory and convulsant effects at elevated exposure levels. Furthermore, differences in metabolic transformation and detoxification may contribute to variations in its toxicological profile. Computational approaches, including SwissADME and ProTox, are considered as complementary tools for investigating physicochemical, pharmacokinetic and toxicity-related properties, while recognising their predictive limitations. Overall, the review highlights the importance of stereoisomer-specific chemical analysis, improved understanding of biosynthetic pathways, standardised analytical procedures and integrated experimental and computational investigations. These approaches are essential for advancing the scientific understanding of thujone and supporting the quality control and safety assessment of thujone-containing botanical products.

Metals and alloys, despite their advantageous properties, can suffer from reduced corrosion resistance when exposed to certain environments, leading to high costs of repair or replacement. In reinforced concrete, the corrosion of steel reinforcements, particularly due to chloride ions, affects material durability. To mitigate the issue, this study evaluated the corrosion inhibition efficiency (EI%) of acetaminophen (A1) and acetylsalicylic acid (A2) on XC48 and mild steel in 1 M hydrochloric acid (HCl). Electrochemical and gravimetric methods showed that both inhibitors were effective, with a 5.10-3 M concentration yielding notable EI%. Adsorption followed the Langmuir model. Moreover, computational simulations based on Density Functional Theory (DFT) were also used in order to acquire a more in-depth and detailed understanding of how the inhibitor compounds form interactions with the metallic surface layers, with the aim of enhancing corrosion inhibition performance. The results highlight the importance of material management strategies and ongoing research to maximise the durability of metal structures, reduce environmental impacts and improve the efficiency of corrosion inhibition methods