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The proton transfer (PT) complexation reaction between 3,4-diaminopyridine (3,4-DAP), an important drug, and 2,6-dichloro-4-nitrphenole (DCNP) was investigated experimentally and theoretically. The experimental results indicated a chemical reaction occurred because of a hydrogen bonding, followed by proton transfer from the DCNP to the 3,4-DAP in different polar media. The Benesi-Hildebrand equation was used to estimate the formation constant ( K f ), molar absorptivity (ε PT ), and other physical parameters. The formed PT complex was characterized using FTIR, 1 H, and 13 C NMR spectra. In addition, the nanocrystalline structure, particle sizes, and surface morphology of the complex were investigated by XRD and SEM-EDX. The structure of the 1:1 PT complex was calculated theoretically in the gas phase and the presence of solvent effects. Using TD-DFT calculations, the band observed at 406 nm (Calc. 379.5 nm) and 275 nm (Calc. 272.3 nm) could be assigned to the HOMO→LUMO transition (99%), and HOMO→L+3 transition (87%), respectively. The DNA binding ability of the PT complex was investigated, revealing an intercalative binding mechanism with a binding constant K b of 4.6 × 10 4 M -1 . Based on the results of the Ct-DNA binding study, the binding free energy of the PT complex with the receptor of human DNA (PDB ID:1BNA) is found to be -7.2 kcal/mol. The cytotoxic effects of the PT complex were evaluated on selected cancer cell lines, demonstrating significant antitumor activity against A-549 and MCF-7 cancer cell lines.

The di-hydro-imidazole ring in the title mol-ecule, C 20 H 20 N 2 O 3 S, is slightly distorted and the lone pair on the tri-coordinate nitro-gen atom is involved in intra-ring π bonding. The methyl-sulfanyl substituent lies nearly in the plane of the five-membered ring while the ester substituent is rotated well out of that plane. In the crystal, C-H⋯O hydrogen bonds form inversion dimers, which are connected along the a - and c- axis directions by additional C-H⋯O hydrogen bonds, forming layers parallel to the ac plane. The major contributors to the Hirshfeld surface are C⋯H/H⋯C, O⋯H/H⋯O and S⋯H/H⋯S contacts at 20.5%, 14.7% and 4.9%, respectively., (© El Moutaouakil Ala Allah et al. 2024.)

The main objective of this study is to synthesize and characterize of a new three complexes of Pd (II), Cu (II), and Cu (I) metal ions with novel ligand ((Z)-2-(phenylamino)-N'-(thiophen-2-ylmethylene)acetohydrazide) H 2 L B . The structural composition of new compounds was assessed using several analytical techniques including FT-IR, 1 H-NMR, electronic spectra, powder X-ray diffraction, and thermal behavior analysis. The Gaussian09 program employed the Density Functional Theory (DFT) approach to optimize the geometry of all synthesized compounds, therefore obtaining the most favorable structures and crucial parameters. An investigation was conducted to examine the impact of γ-irradiation on ligands and complexes. Before and after γ-irradiation, the antimicrobial efficiency was investigated for the activity of ligands and their chelates. The Cu(I) complex demonstrated enhanced antibacterial activity after irradiation, as well as other standard medications such as ampicillin and gentamicin. Similarly, the Cu(I) complex exhibited superior activity against antifungal species relative to the standard drug Nystatin. The docking investigation utilized the target location of the topoisomerase enzyme (2xct) chain A., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Hassan, Aly, Al-Sulami, Albohy, Salem, Nasr and Abdalla.)

Copper selenide (Cu-Se) and copper sulfide (Cu-S) are promising cathodes for magnesium-ion batteries. However, the low electronic conductivity of Cu-Se system results in a poor rate capability and unsatisfactory cycling performance. Mg-ion batteries based on the Cu-S cathode exhibited large kinetic barriers during the recharging process owing to the presence of polysulfide species. This work attempts to circumvent this dilemma by doping Cu 1.8 Se by sulfur, which replaces the selenium in the CuSe lattice to form Cu 1.8 Se 0.6 S 0.4 nanocrystalline powder. The presence of sulfur will increase the electronic conductivity, and the presence of selenium will mitigate the effect of polysulfide species that hinder the kinetics of Mg 2+ . Herein, a Cu 1.8 Se 0.6 S 0.4 nanocrystalline powder was synthesized by the solid-state reaction, yielding a highly pure and stoichiometric powder. The crystallographic structure of the nanopowder and the conversion-type storage mechanism have been attested via ex situ X-ray diffraction and energy-dispersive X-ray analysis. The nanocrystalline feature of Cu 1.8 Se 0.6 S 0.4 was demonstrated by high-resolution transmission electron microscopy. An apparent surface morphology change during the charging/discharging process has been visualized by a field emission scanning electron microscope. Diffuse reflectance spectroscopy has discussed the variation of the band gap during charging and discharging. The full Mg/Cu 1.8 Se 0.6 S 0.4 cells presented an initial discharge capacity of 387.99 mAh g - 1 at a current density of 0.02 mA cm -2 ; moreover, they show moderate diffusion kinetics with D Mg 2 + ≈ 10 -15 cm -2 s -1 .

Toward multifunctionality, including antimicrobial and optoelectronic applications, herein, we reported the synthesis of a novel Ag(I) complex with 3-oxo-3-phenyl-2-(2-phenylhydrazono)propanal-based ligands including 3-(4-chlorophenyl)-2-[2-(4-nitrophenyl)hydrazono]-3-oxopropanal (named as " 4A "), 3-(4-chlorophenyl)-2-[2-(4-methylphenyl)hydrazono]-3-oxopropanal (named as " 6A "), and 3-(4-chlorophenyl)-3-oxo-2-(2-phenylhydrazono)propanal (named as " 9A "). The synthesized compounds were characterized through FTIR, 1 H NMR, and density functional theory (DFT). The morphological features and thermal stability were evaluated through transmission electron microscopy (TEM) and TG/DTA analysis. The antimicrobial activity of the synthesized Ag complexes was tested against various pathogens, including Gram-negative bacteria ( Escherichia coli and Klebsiella pneumonia ), Gram-positive bacteria ( Staphylococcus aureus and Streptococcus mutans ), and fungi ( Candida albicans and Aspergillus niger ). Results show that the synthesized complexes (Ag( 4A ), Ag( 6A ), and Ag( 9A )) possess promising antimicrobial efficacy against various pathogens and are in good competition with several standard drugs as well. On the other hand, the optoelectronic features such as absorbance, band gap, and Urbach energy were examined by measuring the absorbance using a UV-vis spectrophotometer. The values of the band gap reflected the semiconducting nature of these complexes. The complexation with Ag resulted in a lowering band gap to match the apex of the solar spectrum. Such low band gap values are preferable for optoelectronic applications like dye-sensitized solar cells, photodiodes, and photocatalysis., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Four new complexes (Ni 2+ , Cu 2+ , Ag + , and Hg 2+ ) were prepared from the ligand N-(4-chlorophenyl)-2-(phenylglycyl)hydrazine-1-carbothioamide (H 2 L). Analytical and spectroscopic techniques were used to clarify the structural composition of the new chelates. In addition, all chelates were tested against bacterial strains and the HepG2 cell line to determine their antiseptic and carcinogenic properties. The Ni(II) complex was preferable to the other chelates. Molecular optimization revealed that H 2 L had the highest reactivity, followed by Hg-chelate, Ag-chelate, Ni-chelate, and Cu-chelate. Moreover, molecular docking was investigated against two different proteins: the ribosyltransferase enzyme (code: 3GEY) and the EGFR tyrosine kinase receptor (code: 1m17).

A novel, metal-free electrode based on heteroatom (S, N, P, O)-doped carbon nanoplates (SNPO-CPL) modifying lead pencil graphite (LPG) has been synthesized by carbonizing a unique heteroatom (S, N, P, O)-containing novel polymer, poly(cyclcotriphosphazene-co-2,5-dioxy-1,4-dithiane) (PCD), for precise screening of dopamine (DA). The designed electrode, SNPO-CPL-800, with optimized percentage of S, N, P, O doping through the sp2-carbon chain, and a large number of surface defects (thus leading to a maximum exposition number of catalytic active sites) led to fast molecular diffusion through the micro-porous structure and facilitated strong binding interaction with the targeted molecules in the interactive signaling transducer at the electrode-electrolyte interface. The designed SNPO-CPL-800 electrode exhibited a sensitive and selective response towards DA monitoring, with a limit of detection (LOD) of 0.01 nM. We also monitored DA levels in commercially available chicken samples using the SNPO-CPL-800 electrode even in the presence of interfering species, thus proving the effectiveness of the designed electrode for the precise monitoring of DA in real samples. This research shows there is a strong potential for opening new windows for ultrasensitive DA monitoring with metal-free electrodes.