Synthesis and X-ray evaluation of 7 N-1S thiabendazole based 1,2,3-triazole as a dual metal sensing probe: Molecular logic gate construction, DFT analysis, real water sample analysis and catalytic activity investigation of its metal complexes.

The research aimed to develop of a thiabendazole-derived dual metal sensing probe (TBZT) for the selective detection of metal ions and to explore its metal complexes in reducing environmental pollutants like nitro-phenol and dyes. Absorption and emission based studies predicted the selectivity and sensitivity of TBZT towards Ni(II) and Co(II) ions which was further validated by HNMR, Mass, FT-IR, DFT, Docking, electrochemical, TGA studies and vibrating sample magnetometer analysis techniques. Limit of detection (LOD) values were calculated as 2 × 10 M and 4.

Investigation of a novel Schiff base Catena-((μ-(E)-2-((4-methoxy-2-oxidobenzylidene)ammonio)ethane-1-sulfonato potassium as a potential antibacterial agent.

Context: Schiff bases, which have intriguing properties in many areas, have been studied extensively in recent years due to their structural properties and biological activities. In this research, a novel water-soluble Schiff base complex, Catena-((μ-(E)-2-((4-methoxy-2-oxidobenzylidene) ammonio) ethane-1-sulfonato potassium, CHKNOS (CMOAESP), was synthesized by a one-step condensation reaction of 2-hydroxy-4-methoxy benzaldehyde and taurine with the yield of 65%, 0.333 g.

The effect of complex formation on the static and frequency-dependent nonlinear optical properties: A combined experimental and theoretical investigation.

A novel mixed ligand Mn(II) complex of 6-Bromopyridine-2-carboxylic acid (6Brpca) and 4,4'-dimethyl-2,2'-dipyridyl has been prepared and structurally characterized using single-crystal X-ray diffraction. The spectroscopic properties were also analyzed by using FT-IR and UV-Vis spectral techniques. The coordination complexes having transition metal ions are known to have promising optical nonlinearity behavior.

Zinc(II) coordination compound with N'-(pyridin-2-ylmethylene)nicotinohydrazide: Synthesis, crystal structure, computational and cytotoxicity studies.

In this work, we report on the synthesis of a novel zinc(II) coordination compound [ZnL] (1), which was readily obtained from the reaction of Zn(OAc)·2HO and N'-(pyridin-2-ylmethylene)nicotinohydrazide (HL) in methanol. Recrystallization of 1 from dimethylformamide under ambient conditions allowed to produce yellow block-like crystals of 1·HO. Complex 1·HO was characterized by FT-IR and H NMR spectroscopy, while its optical properties were studied by UV-vis and spectrofluorimetry in methanol.

Development of new benzil-hydrazone derivatives as anticholinesterase inhibitors: synthesis, X-ray analysis, DFT study and / evaluation.

Alzheimer's disease (AD) is a complex neurodegenerative disorder affecting the central nervous system. Current drugs for AD have limited effectiveness and often come with side effects. Consequently, there is a pressing need to develop new, safe, and more effective treatments for Alzheimer's disease.

Bifunctional Cu(II)-based 2D coordination polymer and its composite for high-performance photocatalysis and electrochemical energy storage.

Coordination polymers (CPs) have been widely proven as sacrificial electrode materials for energy storage applications because of their high porosity, specific surface area and tunable structural topology. In this work, a new 2D Cu(II)-based CP, formulated as [Cu(btc)(μ-Cl)(HO)] (CP-1) (Hbtc = benzene-1,3,5-tricarboxylic acid), fabrication of copper oxide nanoparticles (CuO NPs) and its composite (CuO@CP-1) were successfully synthesized using solvothermal, precipitation and mechanochemical grinding approaches. Single-crystal X-ray analysis authenticated a two-dimensional (2D) layered network of CP-1.

Experimental and Theoretical Biological Probing of Schiff Bases as Esterase Inhibitors: Structural, Spectral and Molecular Insights.

The present study was designed to evaluate the in vitro and in silico potential of the Schiff bases ()-4-ethoxy--((5-nitrothiophen-2-yl)methylene)benzenamine () and ()-2,4-diiodo-6-((2-methyl-3-nitrophenylimino)methyl)phenol (). These Schiff bases were synthesized according to a reported method using ethanol as a solvent, and each reaction was monitored on a TLC until completion of the reaction. The structures of both compounds were elucidated using spectroscopic techniques such as UV-Vis, FTIR, H NMR and C NMR.

Computational modeling of imines based anti-oxidant and anti-esterases compounds: Synthesis, single crystal and In-vitro assessment.

Molecular modeling strategy was adopted to check the biological potential of the imine based molecules against free radical, acetylcholine esterase and butyrylcholine esterase. Three Schiff based compounds as (E)-2-(((4-bromophenyl)imino)methyl)-4-methylphenol (1), (E)-2-(((3-fluorophenyl)imino)methyl)-4-methylphenol (2) and (2E,2E)-2-(2-(2-hydroxy-5-methylbenzylidene)hydrazono)-1,2-diphenylethanone (3) were synthesized with high yield. The synthesized compounds were characterized with the help of modern techniques such as UV, FTIR and NMR while exact structure was depicted with Single Crystal X-Ray diffraction technique which disclosed that compound 1 is orthorhombic, while 2 and 3 are monoclinic.

Crystal structure, Hirshfeld surface analysis and DFT study of (5,5',6,6')-6,6'-[ethane-1,2-diyl-bis(aza-nylyl-idene)]bis-{5-[2-(4-fluoro-phen-yl)hydra-zono]-3,3-di-methyl-cyclo-hexa-none} 2.5-hydrate.

The title compound, CHFNO·2.5HO, was obtained by condensation of 2-[2-(4-fluoro-phen-yl)hydrazono]-5,5-di-methyl-cyclo-hexan-1,3-dione with ethyl-enedi-amine in ethanol and crystallized as a 1:2.5 hydrate in space group 2/.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy framework, docking and molecular dynamic simulations of ()-4-(4-methylbenzyl)-6-styrylpyridazin-3()-one as anticancer agent.

In this work, a novel crystal, (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one () was synthesized Knoevenagel condensation of benzaldehyde and (E)-6-(4-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one. The molecular structure of - was confirmed by using FT-IR, H-NMR, C-NMR, UV-vis, ESI-MS, TGA/DTA thermal analyses and single crystal X-ray diffraction. The DFT/B3LYP methods with the 6-311++G(d,p) basis set were used to determine the vibrational modes over the optimized structure.

Crystal structure and Hirshfeld surface analysis of 2,4,6-tri-amino-pyrimidine-1,3-diium dinitrate.

The title compound, CHN ·2NO , crystallizes in the monoclinic crystal system, space group 2/. The asymmetric unit, which comprises a diprotonated tri-amino-pyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions.

Synthesis of 3-Methoxy-6- [(2, 4, 6-trimethyl-phenylamino)-methyl]-phenol Schiff base characterized by spectral, in-silco and in-vitro studies.

The structure of the title compound (I) (CHNO) the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by H, C NMR, UV-VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P2/c, with a = 25.

New Organic-Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution.

In this study, we report the synthesis of a new organic-inorganic molecular salt of the clinically used antifungal drug fluconazole, (H2Fluconazole).SnCl.2HO.

Synthesis, characterization, computational analyses, in silico ADMET studies, and inhibitory action against SARS-CoV-2 main protease (Mpro) of a Schiff base.

COVID-19 disease caused by the severe acute respiratory syndrome coronavirus (SARS-CoV-2) has struck the whole world and raised severe health, economic, and social problems. Many scientists struggled to find a vaccine or an antiviral drug. Eventually, both vaccines and recommended drugs, repurposed drugs, or drug combinations were found, but new strains of SARS-CoV-2 continue to threaten human life and health.

Crystal structure of ()-3-({6-[2-(4-chloro-phen-yl)ethen-yl]-3-oxo-2,3-di-hydro-pyridazin-4-yl}meth-yl)pyridin-1-ium chloride dihydrate.

In the title compound, CHClNO·Cl·2HO, three intra-mol-ecular hydrogen bonds are observed, N-H⋯O, O-H⋯Cl and O-H⋯O. In the crystal, mol-ecules are connected by C-H⋯Cl and N-H⋯O hydrogen bonds. Strong C-H⋯Cl, N-H⋯O, O-H⋯Cl and O-H⋯O hydrogen-bonding inter-actions are implied by the Hirshfeld surface analysis, which indicate that H⋯H contacts make the largest contribution to the overall crystal packing at 33.

Crystal structure and Hirshfeld surface analysis of dimethyl 3,3'-{[(1,2)-ethane-1,2-diyl-idene]bis(aza-nylyl-idene)}bis-(4-methyl-benzoate).

The title Schiff base compound, CHNO, synthesized by the condensation reaction of methyl 3-amino-4-methyl-benzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group 2/. The mol-ecule is Z-shaped with the C-N-C-C torsion angle being 47.58 (18)°.

Synthesis, solid state self-assembly driven by antiparallel π⋯π stacking and {⋯H-C-C-F} dimer synthons, and acetyl cholinesterase inhibition activity of phenoxy pendant isatins.

A series of novel phenoxy pendant isatins PI1-12 have been synthesized in excellent yields by a simple nucleophilic substitution reaction involving isatins and 1-(2-bromoethoxy)-4-substituted benzenes, and characterized by their FT-IR, H NMR, C NMR and GC-MS data, and in the case of PI4 by its single crystal X-ray analysis. The solid-state structure of PI4 showed an intriguing and unique 1D-supramolecular chain-based self-assembled structure, the driving force of which is mainly the strong antiparallel π⋯π stacking and {⋯H-C-C-F} dimer synthons. This compound not only highlights the potential of the isatin moiety in forming strong antiparallel π⋯π stacking interactions but also provides a platform to have considerable insight into the nature, strength and directionality of much debated π-π and C-H⋯F-C interactions.

Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenyl-ethyl 3-nitroso-2-phenyl-imidazo[1,2-]pyridine-8-carboxyl-ate.

The title compound, CHNO, is built up from a central imidazo[1,2-]pyridine ring system connected to a nitroso group, a phenyl ring and a 2-oxo-2-phenyl-ethyl acetate group. The imidazo[1,2-] pyridine ring system is almost planar (r.m.

Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate.

A novel organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (CHN)HPO has been obtained by low speed of evaporation of a mixture of an alcoholic solution of 1-phenylpiperazine and triphosphoric acid HPO at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-HO, O-HO, and C-HO hydrogen bonds, building up a three-dimensional packing.

Synthesis, structure and acetylcholinesterase inhibition activity of new diarylpyrazoles.

A variety of diarylpyrazole derivatives III-VI were synthesized and structurally characterized using FTIR, H and C NMR spectroscopy, and in case of compound VIb by X-ray single crystal analysis. The in vitro biological studies revealed that seven of the diarylpyrazole derivatives IIIa, IIIb, IIId, IIIe, IVa, IVb and IVd are highly potent inhibitors of acetylcholinesterase enzyme with IC values of 0.48 ± 0.

Crystal structure and Hirshfeld surface analysis of ()-4-{[4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-yl]amino}-4-oxobut-2-enoic acid.

The title cyclo-butyl compound, CHNOS, was synthesized by the inter-action of 4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-amine and maleic anhydride, and crystallizes in the ortho-rhom-bic space group 222 with ' = 1. The mol-ecular geometry is partially stabilized by an intra-molecular N-H⋯O hydrogen bond forming an (7) ring motif. The mol-ecule is non-planar with a dihedral angle of 88.