A novel two tri-thiosemicarbazones derivatives, namely 2,2',2''-((2-Hydroxybenzene-1,3,5-triyl)tris(methanylylidene))tris(N-benzylhydrazine-1-carbothioamide) (HBC) and 2,2',2''-((2-hydroxybenzene-1,3,5-triyl) tris (methanylylidene)) tris (N-allylhydrazine-1-carbothioamide) (HAC), have been synthesized and their chemical structures were determined using different spectroscopic and analytical approaches. Then, utilizing methods including open circuit potential, potentiodynamic polarization, and electrochemical impedance spectroscopy, the inhibitory effect of the synthesized thiosemicarbazones on mild steel (MS) in an acidic environment (0.5 M H₂SO₄) was thoroughly investigated. Remarkably, raising the concentration of our recently synthesized tri-thiosemicarbazones HBC and HAC increased the inhibitory efficiency values. The η values of the two investigated tri-thiosemicarbazones derivatives (HAC and HBC), at each concentration are extremely high, and the maximum values of the efficiencies are 98.5% with HAC and 98.8% with HBC at the 800 ppm. The inhibitors adsorbed on the mild steel surface and generated a charge and mass movement barrier that protected the metal from hostile ions. According to polarization curves, HBC and HAC act as mixed-type inhibitors. Electrochemical impedance testing revealed a notable rise in charge transfer resistance (R_ct) readings to 4930-Ω cm², alongside a reduction in the Constant Phase Element (CPE) value to 5.81 μF, suggesting increased effectiveness in preventing corrosion. Also, density functional theory (DFT) was applied to investigate the assembled tri-thiosemicarbazones HBC and HAC. Moreover, the adsorption mechanism of HBC and HAC on the mild steel surface was explored using Monte Carlo simulation. Finally, the theoretical outputs were discovered to support the practical outcomes.

The eco-friendly method of producing copperـoxide nanoparticles through the use of okra fruit extract is a simple, economical, rapid, and sustainable technique. The resultant copperـoxide nanoparticles (CuO NP) were analyzed with several analytical methods, such as UV-vis spectroscopy, FourierـTransform Infrared Spectroscopy (FT-IR), and X-Ray Diffraction (XRD), Zeta potential, TransmissionـElectron Microscopy (TEM) and EnergyـDispersive X-ray (EDX) analysis. The CuO NP exhibited a maximum absorbance at 381 nm. The formation of CuO NP was further confirmed by characteristic bands observed at 534 and 588 cm^-1. The monoclinic structure of the CuO NP was identified with prominent peaks detected at 2θ values of 32.47°, 35.43°, 38.64°, 48.68°, 53.38°, 58.14°, 61.39°, 66.11°, 67.82°, 72.27°, and 74.96°. The overall findings indicate that the nanoparticles had an average diameter in the approximate range of 10 to 30 nm based on the TEM analysis. The cytotoxicity study, conducted on Human Fibroblast normal HFB4 cell lines, indicated that the halfـmaximal inhibitory concentration (IC50) dose was 236.34 μg/mL. An IC50 dose of 109.46 μg/mL was found in antitumor effect studies using breast adenocarcinoma Mcf- 7 cell lines, revealing a good level of safety for CuO NP. According to the antibacterial study, Staphylococcus aureus and Bacillus cereus had inhibition zone diameters (IZDs) of 29.5 ± 0.7 mm and 24.6 ± 1.2 mm, respectively, making them the most vulnerable bacteria to CuO NP. In contrast, P. aeruginosa was the least sensitive strain, with a minimum IZD of 15 ± 1.6 mm. Compared to gram-negative infections, the CuO NPs were found to have a significantly higher antibacterial effectiveness versus Gram -positive pathogens. Molecular docking against dihydrofolate reductase (DHFR) of Staphylococcus aureus (PDB ID: 6P9Z) illustrated that the CuO NP was partially interlocked with the active site of 6P9Z by the fitting energy value of -44.93 kcal/mol through five classical hydrogen bonds with Ala7, Gln9, Thr46, Ser49, and Phe92. The last one is also generated by the marketing antifolate agent methotrexate (MTX), adding some MTX-like character to the CuO NP inhibitor.

Ethyl 3-formyl-1H-indol-2-carboxylate (FIC) and 2-(4-methoxyphenyl)-2,4-dihydropyrrolo [3,4-b]indol-3-ol (MPI) were synthesized as indole derivatives. The chemical structures of FIC and MPI were established through analytical and spectroscopic techniques. The inhibitory impacts of FIC and MPI on mild steel (MS) in an acidic environment (0.5 M H₂SO₄) were investigated by employing methodologies including open circuit potential (OCP), electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PDP). As the studied indole derivatives adsorbed on the surface of MS, they created a barrier to mass and charge movement, shielding the MS from dangerous ions. It was observed that the inhibitory efficiency (%EF) values increased with the molar concentration of indole derivatives (FIC and MPI). At all concentrations, the two indole derivatives being studied, FIC and MPI, had high efficiency values. The highest efficiencies at 90 ppm were 81.2% with MPI and 76.2% with FIC. The polarization curves also clearly showed that MPI and FIC function as mixed-type inhibitors. Additionally, this study used density functional theory (DFT) and molecular dynamics (MD) simulations to investigate how well the two indole derivatives prevented mild steel corrosion.

The chemical interaction of salicylic acid, formaldehyde, and sulfuric acid produced a disalicylic ligand (3,3′-dicarboxy-2,2′-dihydroxydiphenylmethane, DCM), which was then allowed to coordinate with copper (II) ions. The solid compounds’ chemical structures were determined using elemental analysis, UV-Vis, FT-IR, MS, ¹H-NMR, PXRD, SEM, TEM, magnetic studies, as well as molecular modeling based on DFT (density functional theory) calculations. It was proposed that the ligand coordinates in a tetradentate fashion with the copper ion to give a square-planar binuclear complex. A significant difference in the diffraction patterns between Cu(II)–DCM (amorphous) and DCM (crystalline) was displayed using an X-ray diffraction analysis. Spherical granules were identified throughout through morphology analysis using SEM and TEM. UV-Vis spectra were used to quantify the optical characteristics such as the energy gap, optical conductivity, refractive index, and penetration depth. The band gap values that lie within the semiconductor region suggested that the compounds could be used for electronic applications. The optimized structure of the synthesized Cu(II)–DCM complex was investigated using DFT and TD-DFT (time-dependent density functional theory) at the B3LYP/6-31G(d, p) level, with the LANL2DZ basis set for Cu in an ethanol solvent and the gas environment modeled by CPCM. The experimental data suggest a square-planar geometry of the Cu(II) binuclear complex. The theoretical calculations support the proposed structure of the compound. The cytotoxicity of the DCM against HCT–116 (human colon cancer) cells was tested, and the outcome exhibited good inhibitions of growth. A molecular docking (MD) examination was carried out to illustrate the binding mode/affinity of the prepared compounds (DCM and Cu(II)–DCM) in the active site of the receptor protein [CDK2 enzyme, PDB ID: 6GUE]. The compounds formed hydrogen bonds with the amino acid residues of the protein, increasing the binding affinity from −7.2 to −9.3 kcal/mol through the coordination process. The information from this current study, particularly the copper complex, is beneficial for exploring new compounds that have anticancer potential.

Formaldehyde, sulfuric acid and salicylic acid were combined to create a 3,3′-methylenebis(2-hydroxybenzoic acid) (MHB) ligand, which was subsequently permitted to bind with zinc(II) ions. The ligand and its zinc(II) complex (Zn–MHB) have been described by a combination of elemental analyses, spectral analyses (UV–Vis, IR, MS and NMR), XRD, TEM, as well as TGA measurement. The ligand has been suggested to coordinate to the zinc center in a tetradentate manner forming the binuclear tetrahedral complex. An X-ray analysis indicated a considerable difference between MHB (crystalline) and Zn–MHB (amorphous). The UV–Vis spectra were used to determine the optical properties such as bandgap, refractive index, optical conductivity and penetration depth. The possibility of employing the samples for optoelectronic applications was indicated from the band gap values which underlie the range of semiconductors. TEM revealed the spherical shapes and mutation of ligand particles into the nano-scale by complexation. The antimicrobial potential of the MHB towards Gram-positive and Gram-negative bacterial growths has been investigated. The results suggested that it would be possible to employ MHB to prevent bacterial development, particularly that of salmonella typhimurium. The cytotoxicity of the MHB was assessed against two types of mammalian cells: VERO (the kidney of an African green monkey) and HFB4 (human skin melanocytes). Lower sensitivity was observed in VERO cells.

This study reports the synthesis and comprehensive characterization of carboxymethyl cellulose (CMC) and CMC/polyacrylamide (CMC/PAM) interpenetrating polymer network (IPN) hydrogels for enhanced water retention and slow nutrient release. The CMC/PAM hydrogel was fabricated via free-radical polymerization and systematically benchmarked against a chemically crosslinked CMC hydrogel to elucidate structure–property–release relationships. FTIR, XRD, TGA, and SEM analyses confirmed successful IPN formation, enhanced structural stability, and a more interconnected porous architecture. Compressive testing revealed significant mechanical reinforcement, with the modulus increasing from 0.10 MPa (CMC) to 0.40 MPa (CMC/PAM). Swelling studies showed that the CMC/PAM hydrogel exhibited higher water absorption capacity (46 g g⁻¹) than CMC (32 g g⁻¹), following Fickian diffusion behavior during the initial stage. Urea release profiles displayed biphasic behavior for both systems; however, kinetic modeling using the Higuchi, first-order, and Korsmeyer–Peppas models demonstrated a markedly reduced diffusion constant in the CMC/PAM hydrogel, confirming improved release control due to increased network density and hydrogen bonding interactions. These results demonstrate that IPN formation effectively modulates nutrient transport, supporting the classification of the developed system as a slow-release fertilizer matrix for sustainable agricultural applications.