The superphosphate thin film of Fe-3(NH4)H-8(PO4)(6).6H(2)O is electrodeposited using a concentrated solution of 2 M phosphoric acid and a Mohr's salt precursor (Fe(NH4)(2)(SO4)(2).6H(2)O). The electrochemical oxidation of the Fe(H2PO4)(+) complex present in the medium is monitored by cyclic voltammetry and shows that the deposition results from a combination of different phenomena such as diffusion and adsorption. The electrodeposition is carried out using the chronoamperometric method at a potential of 0.6 V/saturated calomel electrode. The resulting material is studied by X-ray diffraction and has a hexagonal structure corresponding to the P31c space group, with lattice parameters of a = 9.15 & Aring; and c = 16.86 & Aring;; its morphology is studied by scanning electron microscopy combined with energy dispersive X-ray spectroscopy, which shows a rod structure and confirms the presence of its constituent elements. Fourier transform infrared spectroscopy reveals lattice vibration bands, associated with (PO4)(3)(-) ions and water molecules. Meanwhile, thermogravimetric analysis and differential scanning calorimetry indicate water loss at around 187 degrees C.

In this study, we report the synthesis and detailed structural investigation of a novel heterocyclic compound, 1-(3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)pyrrolidine-2-one (KR1), using both experimental techniques and computational methods to explore its inter-and intramolecular interactions and potential pharmacological properties. XRD analysis of the colorless single crystal revealed that KR1 crystallizes in the triclinic system with the P-1 space group, and key structural parameters such as the N1-C1 (1.364 & Aring;) and C1-O1 (1.226 & Aring;) bond lengths were identified. Hirshfeld surface analysis showed that van der Waals interactions are predominant, while void analysis provided insights into the crystal's mechanical stability. DFT computations yielded a HOMO-LUMO energy gap of 4.68 eV, indicating moderate reactivity and electronic stability. The structure was further supported by NMR, mass spectrometry, and SCXRD data. For the biological assessment, KR1 was docked against several cancer-related targets (EGFR (4ZAU), HER2 (3PPO), VEGFR (3CJG), BRAF (4RZV), and P53 (1TSR)) and neurological targets (AChE (1EVE), BACE-1 (4D8C), MAO-B (2BK3), GABA-A (4MR8), and CaMKIV (2WO4)). The docking studies revealed favorable binding energies, with values reaching-8.17 kcal/mol for AChE and-8.03 kcal/mol for EGFR. Additionally, docking with the MPER region of SARS-CoV-2 (PDB: 7EKB) suggests that KR1 may possess anticancer, neurological, and antiviral potential.

In this study, two new pyridazine derivatives were synthesized and characterized using FT-IR, 1H NMR, NMR, ESI-HRMS, and single-crystal X-ray diffraction. These compounds were designed and investigated as tential antimicrobial agents, with particular interest in their possible application against clinically relevant bacterial and fungal strains. To support this objective, a combined experimental and computational approach was employed, including Hirshfeld surface analysis, energy framework calculations, crystal void analysis, DFT-B3LYP calculations, molecular docking, and in silico ADMET predictions. The antimicrobial potential of synthesized compounds was evaluated against a panel of twelve microbial strains, including Gram-positive bacteria, Gram-negative bacteria, and yeasts. The findings suggest that pyridazine-based compounds, especially compound 4, may represent promising candidates for the development of new antibacterial and antifungal agents. Their activity against resistant or clinically important microorganisms highlights their potential relevance in antimicrobial drug discovery.

A new pyridazinone derivative, (E)-4-benzyl-6-(4-chlorophenethyl)-2-(2-oxo-2 phenylethyl)pyridazin-3(2H)-one (E-BCPP) was synthesized and fully characterized using FT-IR, 1H NMR, 13C NMR, UV-vis, and ESI-HRMS techniques. B3LYP/6-311++G** calculations predict very good concordance between the experimental structure and the IR, NMR and UV spectra in the gas phase and in ethanol solution. E-BCPP exhibts a solvation energy of-100.86 kJ/mol. Frontier orbitals studies reveal lower reactivity and high kinetic stability in ethanol. The decrease of scaled f(vC--O), f(vN-N), f(vC--N), and f(vC-N) force constants in solution supports the formation of hydrogen bonds in the main acceptor and donors groups of hydrogen bonds. Complete assignments are reported for E-BCPP in both media by using the SQMFF methodology and the Molvib program. E-BCPP reveals antibacterial activity against a panel of clinically relevant microorganisms, including Bacillus subtilis, Staphylococcus aureus, Escherichia coli, and Micrococcus luteus. E-BCPP also exhibited broad-spectrum antibacterial activity, with MICs between 8 and 32 & micro;g/mL. Molecular docking analyses elucidated the putative binding mode of E-BCPP and identified the amino acid residues involved in stabilizing the complex through hydrogen bonds, hydrophobic interactions, and pi-pi stacking. Furthermore, Prime MM-GB/SA calculations reliably estimated the change in binding free energy associated with the interaction of E-BCPP with beta-ketoacyl-acyl carrier protein synthase III.

In this study, we synthesized (E)-N'-(4-methoxybenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide (MBPA), a novel compound exhibiting significant inhibitory activity against alpha-amylase and alpha-glucosidase enzymes. The target compound was obtained through a condensation reaction between 2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide and 4-methoxybenzaldehyde. Structural confirmation was achieved using comprehensive spectroscopic techniques, including 1H NMR, 13C NMR, FT-IR, and HRMS-ESI. Additionally, single-crystal X-ray diffraction (XRD) analysis was performed to elucidate the molecular structure. The molecular geometry, electronic properties, and reactivity descriptors of the compound were investigated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. Key analyses included MEP, NBO, QTAIM, and NCI. Additionally, Hirshfeld surface analysis was employed to characterize intermolecular interactions within the MBPA crystal structure, utilizing normalized contact distance (dnorm) surfaces and 2D fingerprint plots. MBPA was evaluated for its antihyperglycemic potential through in vitro assays. The compound demonstrated significant inhibitory effects against both alpha-glucosidase (IC50 = 68.99 +/- 0.85 mu M) and alpha-amylase (IC50 = 174.1 +/- 1.85 mu M), outperforming the standard drug acarbose (IC50 values of 98.12 +/- 2.10 mu M and 126.5 +/- 2.10 mu M, respectively). In addition, molecular docking studies were performed to investigate the interaction between the ligand (MBPA) and receptor proteins, alpha-glucosidase (PDB code: 3W37) and alpha-amylase (PDB code: 3CPU).

A novel pyridazinone derivative namely; ethyl 2-(4-[(benzofuran-2-yl) methyl]-3-methyl-6-oxopyridazin-1(6H)yl) acetate (P4) was synthesized by N-alkylation of 5-(benzofuran-2-ylmethyl)-6-methylpyridazin-3(2H)-one. Xray diffraction on a single-crystal of compound P4 shows that its crystallizes in the orthorhombic system with P212121 space group. The structural features of P4 were further characterized utilizing Raman, UV-Vis, FT-IR, 1H NMR, 13C NMR, and ESI/HRMS analyses. The B3LYP/6-311++G** calculations predicted the structural, electronic, topological, and vibrational properties of P4 in both the gas phase and ethanol solution. The experimental IR, Raman, NMR, and UV spectroscopic data closely match the corresponding theoretical predictions. Natural Bond Orbital (NBO) analysis indicates that P4 is less stable in solution, which correlates with its elevated molecular electrostatic potential (MEP) energy and enhanced polarizability in this medium. Atom in molecule (AIM) studies evidence higher topological characteristics in the oxopyridazin ring in solution while the localization of the dipole moment vector in this ring and its higher reactivity in this medium suggest the crucial influence of that ring on the physicochemical properties of P4. The increased reactivity of P4 in solution, driven by its higher global electrophilicity and nucleophilicity indices, provides evidence for its potential biological activities. Here, we reported complete assignments of vibrational spectra of P4 with its scaled force constants. P4's antibacterial activity was assessed against Gram-negative bacteria, such as P. aeruginosa, S. enterica, and E. coli, and Grampositive bacteria, including B. subtilis, S. aureus, and L. innocua. Compound P4 exhibited broad-spectrum antibacterial activity, with a more significant impact on Gram-negative bacteria.

ABSTRACT Two new pyridazinone derivatives, (E)‐4‐(4‐chlorobenzyl)‐6‐styrylpyridazin‐3(2H)‐one ( 2 ) and ethyl (E)‐2‐(5‐(4‐chlorobenzyl)‐6‐oxo‐3‐styrylpyridazin‐1(6H)‐yl)acetate ( 3 ), were synthesized and characterized using FT‐IR, 1 H NMR, 13 C NMR, and single‐crystal x‐ray diffraction. Their molecular properties were further investigated using DFT calculations at the B3LYP/6‐311++G(d,p) level, including frontier molecular orbital and molecular electrostatic potential analyses. Both compounds exhibited promising antimicrobial activities, with 2 showing antibacterial effects against Enterococcus faecalis and Escherichia coli , whereas 3 displayed antifungal activity against Candida albicans and Rhodotorula mucilaginosa . Molecular docking and physicochemical analyses revealed favorable interactions with selected microbial protein targets, providing structural insights into the observed biological activities. Overall, these findings highlight the potential of the synthesized pyridazinone derivatives as promising scaffolds for further investigation as antimicrobial agents.

The superphosphate thin film of Fe 3 (NH 4 )H 8 (PO 4 ) 6 .6H 2 O is electrodeposited using a concentrated solution of 2 M phosphoric acid and a Mohr's salt precursor (Fe(NH 4 ) 2 (SO 4 ) 2 .6H 2 O). The electrochemical oxidation of the Fe(H 2 PO 4 ) + complex present in the medium is monitored by cyclic voltammetry and shows that the deposition results from a combination of different phenomena such as diffusion and adsorption. The electrodeposition is carried out using the chronoamperometric method at a potential of 0.6 V/saturated calomel electrode. The resulting material is studied by X‐ray diffraction and has a hexagonal structure corresponding to the P31c space group, with lattice parameters of a = 9.15 Å and c = 16.86 Å; its morphology is studied by scanning electron microscopy combined with energy dispersive X‐ray spectroscopy, which shows a rod structure and confirms the presence of its constituent elements. Fourier transform infrared spectroscopy reveals lattice vibration bands, associated with (PO 4 ) 3 − ions and water molecules. Meanwhile, thermogravimetric analysis and differential scanning calorimetry indicate water loss at around 187 °C.

Cancer remains a major global health challenge. Targeting the PI3K/Akt/mTOR pathway, particularly PI3K alpha, is a promising anticancer strategy. In this study, a novel pyrazole derivative, E-CMPC, was designed, synthesized, and structurally characterized, including 1H NMR, 13C NMR, ESI-MS, and single-crystal X-ray diffraction. Quantum chemical calculations, Molecular docking, molecular dynamics simulations, and MMGBSA analysis indicated favourable binding behaviour and dynamic stability within a PI3K-like catalytic environment, modelled using the VPS34 kinase domain as a structural surrogate. In silico ADMET analysis indicated favorable pharmacokinetic properties and low toxicity. However, the in silico studies were conducted using a class III phosphoinositide 3-kinase (VPS34) catalytic domain as a structural surrogate to explore conserved PI3K family binding features. Therefore, these computational results highlight E-CMPC as a promising in silico lead candidate, warranting further experimental validation as a PI3K alpha-targeted anticancer agent.

Introduction/Objective: Reactive oxygen species (ROS) are involved in diverse pathologies. To reduce their oxidative damage, antioxidants are used to trap them and form stable molecules. The present work aims to investigate the antioxidant activity of a synthesized series of isoniazid- hydrazide hydrazones (2a-e). Methods: 2a-e are characterized by means of spectroscopic and mass spectrometry with electrospray ionization (MS-ESI) techniques. Their antioxidant activities are evaluated using the 2,2- diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging and Fe2+ chelating property tests. In addition, the antioxidant properties of isoniazid-hydrazide hydrazones and their Fe2+ chelates were explored using computational tools. Results: According to the DPPH test, 2d shows the highest antioxidant activity with an IC50 of 0.16 mM, whilst the chelating ferrous ions test reveals that 2a, with an OH group at the ortho position, has the highest antioxidant activity and the highest reducing capacity, with an IC50 of 11.24 μM. The calculated bond dissociation enthalpies (BDEs) of 2a-e reveal that scavenging of DPPH radicals may return to the occurrence of hydroxyl in 2a and 2b, while for 2c-e it may return to the transfer of electrons to the DPPH radical. Discussion: The ability of 2a-e to chelate Fe2+ ions may return in part to the stability of the formed Fe2+ chelates and to the electron transfer from 2a-e isoniazid-hydrazide hydrazones to the vacant orbitals of Fe2+ ions. Conclusion: In conclusion, 2c proved highly effective in terms of DPPH radical scavenging and Fe2+ chelating properties with IC50 values of 40 and 5 μg/mL, respectively, compared to ascorbic acid and ethylenediaminetetraacetic acid (EDTA).

Two new pyrazole derivatives, (E)-N'-(2-hydroxybenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide (P-4L) and (E)-N'-(3-ethoxy-2-hydroxybenzylidene)-2- ((5-phenyl-1H-pyrazol-3-yl)oxy)aceto hydrazide (P-4J), were studied as inhibitors of mild steel corrosion in HCl (1 M) using experimental and theoretical approaches. Their effectiveness increases with concentration, reaching 98.4% and 96.3% at 10⁻⁴ M for P-4L and P-4J, respectively. Polarisation curves reveal mixed cathodic-dominant inhibitory behaviour, while Electrochemical Impedance Spectroscopy (EIS) analyses confirm the effectiveness of the protective film formed. The adsorption process obeys the Langmuir isotherm and occurs via a chemisorption mechanism. Scanning Electron Microscopy (SEM), Energy Dispersive X˗ray (EDX) observations, supported by Density functional theory (DFT) calculations and Monte Carlo (MC) simulations, demonstrating the existence of a strong and persistent interaction between the inhibitor molecules and the metal surface of mild steel.

In this research, a series of novel pyrazole-benzofuran hydrazone hybrids (3a-h) were designed, synthesis and evaluated for their anticancer potential. All hybrid pyrazole-benzofuran derivatives were purified and characterized by using 1H NMR, 13C NMR, and ESI-HRMS analyses. Their cytotoxic potentials were evaluated against human lung carcinoma (A-549) and colorectal adenocarcinoma (HT-29) cell lines, and mouse fibroblast (3T3-L1) cells using XTT assay. The findings demonstrated that all compounds exhibited a dose-dependent anti-proliferative effect against the cancer cell lines under investigation. Compound 3d was particularly distinguished by its noteworthy IC50 value of 0.28 μM and a selectivity index of 103.85 on A549 cells. Advanced mechanistic anticancer investigations employing flow cytometry revealed that compound 3d triggered apoptosis in A549 cells by inducing mitochondrial membrane disruption and activating multiple caspases. Furthermore, both flow cytometry and Western blot analysis showed that the 3d molecule significantly suppressed the PI3K/AKT/mTOR signaling pathway, which is vital for cellular proliferation. In summary, the findings suggest that compound 3d has the potential to be evaluated as a therapeutic agent for the treatment of lung cancer.

In this study, the compound 5-phenyl-1H-pyrazole-3-ol ( C_9H_8N_2 O) was structurally investigated. The compound was characterized through both experimental and theoretical approaches, including 1H NMR, 13C NMR, ESI-HRMS, single crystal X-ray diffraction (SCXRD), density functional theory (DFT), Hirshfeld surface analysis (HSA), and molecular docking (MD). The molecule, composed of C, H, N, and O atoms, is non-planar. In the crystal structure, intermolecular interactions are observed as O−H···N and N−H···O hydrogen bonds. Using the DFT/B3LYP-LanL2DZ level of theory, molecular electrostatic potential (MEP) and frontier molecular orbitals (Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)) were analyzed, and properties such as chemical reactivity, electronegativity, softness and hardness were reported. In addition to these molecular properties, frontier orbital energy calculations were also performed. HSA was used to observe the contributions of various intermolecular interactions within the compound. HSA showed that the major contributions originated from H···H (41.8

In the current investigation, the efficiency inhibition of two newly synthesized bi-pyrazole derivatives, namely 2,3-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] pyridine (Tetra-Pz-Ortho) and 1,4-bis[(bis((1 H-pyrazol-1-yl) methyl) amino)] benzene (Tetra-Pz-Para) for corrosion of carbon steel (C&S) in 1 M HCl medium was evaluated. A Comparative study of inhibitor effect of Tetra-Pz-Ortho and Tetra-Pz-Para was conducted first using weight loss method and EIS (Electrochemical Impedance Spectroscopy) and PDP (Potentiodynamic Polarisation) techniques. Tetra-Pz-Ortho and Tetra-Pz-Para had a maximum inhibition efficacy of 97.2% and 96.2% respectively at optimum concentration 10-3mol/L and temperature 303 K, according to the data, suggesting that they are both effective inhibitors. The inhibition effectiveness of Tetra-Pz-Ortho and Tetra-Pz-Para increases significantly with higher concentration but decreases as temperature rises. The adsorption study demonstrated that the two molecules tested follow the Langmuir adsorption isotherm and chemically adsorbed on the metallic surface. The polarization methods showed that both compounds Tetra-Pz-Ortho and Tetra-Pz-Para were classified as mixed inhibitors. Based on the electrochemical impedance technique, the addition of the two inhibitors increased the charge transfer resistance and decreased the double layer capacity. In addition, the scanning electron microscopy (SEM) showed that the surface roughness of the C&S was considerably reduced in the presence of both Tetra-Pz-Ortho and Tetra-Pz-Para compared to its roughness without the inhibitors, indicated that the two inhibitors are effectively absorbed onto the carbon steel surface. These results were supported by elemental analysis of the metal/solution interface using X-ray photoelectron spectroscopy (XPS), for the two molecules tested. All studies demonstrated that the compound Tetra-Pz-Ortho is the most effective inhibitor. The DFT calculations and Monte Carlo/Molecular dynamic (MC/MD) simulations were treated and discussed for both compounds Tetra-Pz-Ortho and Tetra-Pz-Para in order to explain their interfacial approach and compared them to experimental results. The computational results of quantum chemistry were in agreement with those acquired by experimental methods.

Based on our previous results obtained on the coordination of bis-pyrazolyl bis-acetate pincer ligand towards heavy metals, mesoporous silica (pore size: 60 Å) was functionalized with a new NNN pincer ligand prepared through three surface modification steps to obtain a novel mesoporous material @SiA3. This study reports the synthesis and the application of @SiA3 for the removal of heavy metal ions (Pb2+, Cu2+, and Cd2+) from aqueous media. The obtained material @SiA3 was characterized by a series of analytical techniques including FT-IR, solid-state NMR 13C and 29Si, BET, EA, SEM and BJH which all confirmed the successful grafting. Following the characterization, batch adsorption experiments were conducted to investigate the influence and the effect of various parameters: initial ions concentration, pH solution, equilibrium time, kinetics, temperature, thermodynamic properties and selectivity toward Pb2+, Cu2+ and Cd2+. The main findings from batch adsorption experiments demonstrated that @SiA3 has a remarkable affinity and high selectivity toward Cu2+ achieving a maximum adsorption capacity of 127 mg/g in less than 15 min with stable efficiency after 5 cycles of regeneration/reusability maintaining over 98% of its initial efficiency. The adsorption kinetics were best described by the pseudo second order (PSO) model, while the equilibrium data fitted the Langmuir isotherm model, confirming a chemisorption mechanism involving monolayer adsorption onto a homogenous surface. Furthermore, thermodynamic studies revealed the adsorption to be spontaneous and endothermic with increased efficiency at higher temperatures. @SiA3 practical applicability could be used for the adsorption of copper in real river water sample from the Oued Za river in Morocco without interferences of other transition metal ions. To further understand this performance, the mechanism of metal ion adsorption is discussed in detail, highlighting the role of ligand structure in driving selectivity. The proposed removal mechanism is chelation, where the nitrogen cavity NNN of the rigid pincer ligand selectively coordinate with Cu2+ ions, as supported by Hard-Soft-Acid-Base (HSAB) theory.

The inhibitory study of 4-(bis((1H-pyrazol-1-yl)methyl)amino)phenol (2PzH) and 4-(bis(3,5-dimethyl-1H-pyrazol-3-ylmethyl)amino)phenol (2PzMe) on carbon steel (CS) corrosion in 1 M HCl aggressive medium was conducted via weight loss measurement, electrochemical techniques, XPS and SEM analysis. The inhibition efficiency increases with the concentration of 2PzH, reaching 95.7%, and for 2PzMe, it reached 95.9% at 10-3 M and 303 K. Potentiodynamic polarization (PDP) measurements also argued that these compounds were mixed inhibitors. EIS diagrams showed that the corrosion process was mainly controlled by charge transfer, and the polarization resistance increased with the increase in inhibitor concentration. The bipyrazole compounds were chemisorbed on the steel surface, as stated by the Langmuir adsorption model. These results were further strengthened by elemental characterization of the metal/solution interface, employing XPS for both tested molecules. SEM analysis disclosed the formation of a passive film on the metallic surface. The computational approach was computed utilizing the DFT method and Monte Carlo/molecular dynamics (MC/MD) analysis in order to correlate the electron properties with the adsorption and inhibitory actions of both compounds. The theoretical results showed good agreement with the experimental results.

The inhibition effects of three newly synthesised hydroxybenzylidene isonicotinohydrazide derivatives, namely, (E)-N '-(2-hydroxybenzylidene) isonicotinohydrazide (ISO 2OH)), (E)-N '-(4-hydroxybenzylidene) isonicotinohydrazide (ISO 4OH)) and (E)-N '-(2,4-dihydroxybenzylidene) isonicotinohydrazide (ISO 2.4OH)) for carbon steel (CS) corrosion in 1 M HCl medium were studied. For this study, potentiodynamic polarisation (PDP), electrochemical impedance spectroscopy (EIS), surface scanning electron microscopy (SEM) analysis coupled with energy dispersive spectroscopy (EDX) analysis and computational density functional theory (DFT) and molecular dynamic (MD) simulations methods were carried out. It is found that the inhibition efficiency increases with increasing inhibitors concentrations, where the best value is about 95% at 10-3 M ISO 2.4OH. The PDP studies indicated that hydroxybenzylidene isonicotinohydrazide derivatives react as mixed-type inhibitors. However, it found that the adsorption of these inhibitor molecules on the CS obeys the Langmuir isotherm. SEM/EDX analysis of the CS specimens demonstrated that the hydroxybenzylidene isonicotinohydrazide derivatives were adsorbed and formed a protective layer on the CS area, where the UV-vis analysis revealed the formation of inhibitor-metallic complexes in the electrolyte. Finally, theoretical calculations using DFT and MDS methods have revealed good correlations between multiple chemical descriptors and the inhibition properties of the studied hydroxybenzylidene isonicotinohydrazide derivatives molecules, as well as their interaction modes with the CS surface. On a & eacute;tudi & eacute; les effets d'inhibition de trois d & eacute;riv & eacute;s d'isonicotinohydrazide d'hydroxybenzylid & egrave;ne nouvellement synth & eacute;tis & eacute;s, & agrave; savoir le (E)-N '-(2-hydroxybenzylid & egrave;ne) isonicotinohydrazide (ISO 2OH)), (E)-N '-(4-hydroxybenzylid & egrave;ne) isonicotinohydrazide (ISO 4OH)) et (E)-N '-(2,4-dihydroxybenzylid & egrave;ne) isonicotinohydrazide (ISO 2.4OH)) pour la corrosion de l'acier au carbone (CS) dans un milieu de HCl 1 M. Pour cette & eacute;tude, on a r & eacute;alis & eacute; une analyse de polarisation potentiodynamique (PDP), de spectroscopie d'imp & eacute;dance & eacute;lectrochimique (EIS), de microscopie & eacute;lectronique & agrave; balayage de surface (MEB) coupl & eacute;e & agrave; l'analyse par spectroscopie & agrave; dispersion d'& eacute;nergie (EDX) et & agrave; la th & eacute;orie fonctionnelle de la densit & eacute; computationnelle (DFT) et aux m & eacute;thodes de simulation de dynamique mol & eacute;culaire (MD). On a trouv & eacute; que l'efficacit & eacute; d'inhibition augmente avec l'augmentation des concentrations d'inhibiteurs, la meilleure valeur & eacute;tant d'environ 95% avec ISO 2.4OH 10-3 M. Les & eacute;tudes de PDP ont indiqu & eacute; que les d & eacute;riv & eacute;s de l'isonicotinohydrazide d'hydroxybenzylid & egrave;ne r & eacute;agissent comme un inhibiteur de type mixte. Les diagrammes de Nyquist et de Bode ont indiqu & eacute; que l'action du m & eacute;canisme & eacute;tait contr & ocirc;l & eacute;e par une activation cin & eacute;tique pure avec la pr & eacute;sence d'une constante de temps. De plus, l'effet de la temp & eacute;rature a d & eacute;montr & eacute; que l'efficacit & eacute; d'inhibition des d & eacute;riv & eacute;s de l'isonicotinohydrazide d'hydroxybenzylid & egrave;ne diminue avec la temp & eacute;rature, le proc & eacute;d & eacute; & eacute;tant endothermique. Cependant, on a constat & eacute; que l'adsorption de ces mol & eacute;cules inhibitrices sur le CS ob & eacute;it & agrave; l'isotherme de Langmuir. L'analyse de MEB/EDX des & eacute;chantillons de CS a d & eacute;montr & eacute; que les d & eacute;riv & eacute;s de l'isonicotinohydrazide d'hydroxybenzylid & egrave;ne & eacute;taient adsorb & eacute;s et formaient une couche protectrice sur la surface du CS, o & ugrave; l'analyse de UV-visible a r & eacute;v & eacute;l & eacute; la formation de complexes inhibiteurs-m & eacute;talliques dans l'& eacute;lectrolyte. Enfin, les calculs th & eacute;oriques utilisant les m & eacute;thodes de DFT et de MDS ont r & eacute;v & eacute;l & eacute; de bonnes corr & eacute;lations entre les descripteurs chimiques multiples et les propri & eacute;t & eacute;s d'inhibition des mol & eacute;cules d & eacute;riv & eacute;es de l'isonicotinohydrazide d'hydroxybenzylid & egrave;ne & eacute;tudi & eacute;es, ainsi que leurs modes d'interactions avec la surface du CS.

In this work, a series of novel 1,3,4‐oxadiazole‐acetamide analogs ( 3a‐j ) were designed and constructed. The newly synthesized compounds were characterized by 1 H NMR, 13 C NMR, and ESI‐HRMS. Compounds 3a‐j were evaluated for their efficacy as antimicrobial agents against a wide range of pathogenic and fungi strains. The results revealed 3a‐j possessed excellent antimicrobial activities, among them, compounds 3a‐3g , 3i , and 3j showed remarkable antimicrobial activity with an MIC value of 1.95 µg/mL, superior to that of positive controls. Molecular modeling techniques, such as induced fit docking (IFD) and molecular mechanics generalized born surface area (MM‐GB/SA), were utilized to elucidate the binding modes and affinities of the candidate compounds. The results suggested that the most potent candidate compounds demonstrated binding to therapeutically significant bacterial drug targets, including 1KNZ, 2XCT, and 4HOE, with ΔG binding energies ranging from −44.0 to −77.49 kcal/mol. Furthermore, geometry optimization of the structures through the application of density functional theory (DFT) was performed to simulate their electronic properties, which encompass HOMO–LUMO energies/band gaps and electrostatic potential maps. The outcomes indicated that compounds 3d , 3e , 3f , and 3h exhibit nucleophilic characteristics, with heightened HOMO energies and diminished band gap energies. These findings elucidate the forces influencing the compounds' potential to inhibit the bacterial strains under study.

A novel compound, 1-(3-(2-chlorophenyl)-4,5-dihydroisoxazol-5-yl)pyrrolidin-2-one (CDPO), was synthesized via 1,3-dipolar cycloaddition with a yield of 40% and melting point of 178-180 degrees C. The structure was confirmed by NMR, FT-IR, HRMS (m/z = 265.0733), and single-crystal X-ray diffraction. Crystallographic analysis revealed a triclinic system with space group P-1, unit cell volume of 636.33 & Aring;3, and key hydrogen bonding and pi-pi stacking interactions (centroid distance = 3.956 & Aring;). Hirshfeld surface analysis showed H & sdot;& sdot;& sdot;H (40.5%) and O & sdot;& sdot;& sdot;H/ H & sdot;& sdot;& sdot;O (20.1%) contacts as dominant contributors to crystal stability. DFT calculations (B3LYP/6-311G(d,p)) confirmed structural agreement (e.g., C=O bond = 1.218 & Aring;) and revealed a HOMO-LUMO gap of 5.086 eV, with an ionization potential of 6.844 eV and electrophilicity index of 3.640 eV. ADMET predictions indicated good gastrointestinal absorption and blood-brain barrier permeability. Molecular docking (AutoDock 4.2) against six protein targets showed the strongest affinities with CYP3A4 (-6.32 kcal/ mol, Ki = 23.4 mu M) and CYP1A2 (-6.12 kcal/mol, Ki = 32.8 mu M). Moderate binding was observed with Muscarinic M2 (-5.36 kcal/mol) and Serotonin 5-HT2B (-5.14 kcal/mol), while weak interaction was noted with Histamine H1 (-3.04 kcal/mol). The docking protocol was validated with a redocking RMSD of 1.835 & Aring;. The data suggest CDPO as a promising scaffold with potential anticancer and neuroactive properties through multi-target modulation. Further in vitro and pharmacokinetic evaluations are warranted to explore therapeutic applications and off-target risks.

In this study, we conducted a comparative analysis of the inhibiting effect of two recently developed thiazolidine-2,4-dione derivatives, namely (Z)-3-allyl-5-(4-bromobenzylidene) thiazolidine-2,4-dione (TZD1) and (Z)-5-(4-bromobenzylidene) thiazolidine-2,4-dione (TZD2), on the corrosion protection of carbon steel (Csteel) in a 1 M HCl electrolyte. Both potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques were used to do this comparison. The results indicate that the concentrations of TZD1 and TZD2, as well as the experimental temperature, are important factors that affect inhibitory efficacy. At 303 K and a concentration of 10-3M, the highest significant inhibition rates were achieved, reaching 93.7% for TZD1 and 91.7% for TZD2. The PDP analysis revealed that TZD1 and TZD2 are mixed-type inhibitors that primarily function as anodic inhibitors. Using the Langmuir isotherm model as a guide, TZD1 and TZD2 molecules chemisorb onto the steel surface. Surface characterization analysis utilizing scanning electron microscopy (SEM), contact angle (CA), and X-ray diffraction (XRD) confirmed this interaction. Additionally, UV-visible spectra showed that TZD1 and TZD2 molecules interact significantly with Fe ions at certain atomic positions. To investigate how the molecular structure of TZD1 and TZD2 affects their ability to inhibit corrosion, Fukui functions, Molecular Dynamics Simulations (MDS), and DFT calculations were employed. An examination was also conducted to determine how the thiazolidine derivatives protonate in an acidic environment. Strong agreement was observed between the outcomes of these different approaches.