Abdessamad Benabbou

A bidentate ligand 1‐methyl‐3‐(5‐methyl‐1H‐pyrazol‐3‐yl)‐1H‐1,2,4‐triazole ( L21 ), and transition‐metal complexes, [Cu(L21) ₂ (NO ₃ ) ₂ ] ( 1 ) and [Cr ₂ (L21) ₄ (OH) ₂ ](NO ₃ ) ₄ ( 2 ), were synthesized and characterized by single‐crystal X‐ray diffraction, FT‐IR, UV–vis spectroscopy, and high‐resolution mass spectrometry. Complex 1 contains a Cu ^II center located on an inversion center with chelating L21 ligands in the equatorial plane and coordinated nitrate anions, while 2 is a dinuclear Cr ^III complex with a Cr···Cr separation of 2.998 Å, stabilized by bridging hydroxide ligands and counterbalanced by lattice nitrate anions. While L21 showed negligible antibacterial activity, its coordination with metal centers led to a marked improvement. In assays against E. coli , P. aeruginosa , S. aureus , and B. subtilis , 2 exhibited inhibition zones ranging from 9.75 ± 0.92 to 10.25 ± 0.31 mm and a minimum inhibitory concentration of 2.5 mmol/L. Frontier orbital analysis revealed a higher electrophilicity index for 2 ( ω = 50.19/48.95 eV) compared with 1 ( ω = 2.92/7.26 eV), indicating a greater tendency to accept electron density, while Hirshfeld and noncovalent interaction analyses revealed a denser interaction network in 2 . Molecular docking against aquaporins, S. aureus phosphofructokinase, and human serum albumin revealed stronger predicted binding affinities for 2 . L21 is a tunable scaffold for developing biologically active transition‐metal complexes with antibacterial properties.

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

Background/Objectives: Oncogenic KRAS drives ~30% of solid tumours, yet the only approved G12C-specific drugs benefit ≈ 13% of KRAS-mutant patients, leaving a major clinical gap. We sought mutation-agnostic natural ligands from Ziziphus lotus, whose stereochemically rich phenolics may overcome this limitation by occupying the SI/II (Switch I/Switch II) groove and locking KRAS in its inactive state. Methods: Phytochemical mining yielded five recurrent phenolics, such as (+)-catechin, hyperin, astragalin, eriodictyol, and the prenylated benzoate amorfrutin A, benchmarked against the covalent inhibitor sotorasib. An in silico cascade combined SI/II docking, multi-parameter ADME/T (Absorption, Distribution, Metabolism, Excretion, and Toxicity) filtering, and 100 ns explicit solvent molecular dynamics simulations. Pharmacokinetic modelling predicted oral absorption, Lipinski compliance, mutagenicity, and acute-toxicity class. Results: Hyperin and astragalin showed the strongest non-covalent affinities (−8.6 kcal mol⁻¹) by forging quadridentate hydrogen-bond networks that bridge the P-loop (Asp30/Glu31) to the α3-loop cleft (Asp119/Ala146). Catechin (−8.5 kcal mol⁻¹) balanced polar anchoring with entropic economy. ADME ranked amorfrutin A the highest for predicted oral absorption (93%) but highlighted lipophilic solubility limits; glycosylated flavonols breached Lipinski rules yet remained non-mutagenic with class-5 acute-toxicity liability. Molecular dynamics trajectories confirmed that hyperin clamps the SI/II groove, suppressing loop RMSF below 0.20 nm and maintaining backbone RMSD stability, whereas astragalin retains pocket residence with transient re-orientation. Conclusions: Hyperin emerges as a low-toxicity, mutation-agnostic scaffold that rigidifies inactive KRAS. Deglycosylation, nano-encapsulation, or soft fluorination could reconcile permeability with durable target engagement, advancing Z. lotus phenolics toward broad-spectrum KRAS therapeutics.