Green synthesis, characterization, and multifunctional applications of Ag@CeO and Ag@CeO-pullulan nanocomposites for dye degradation, antioxidant, and antifungal activities.

The synthesis and characterization of novel nanocomposites with unique properties have garnered significant interest. Ag@CeO nanocomposite and its pullulan counterparts were prepared using a green approach involving rosemary extract. Characterization techniques, including Fourier Transform Infrared Spectroscopy, UV-visible spectroscopy, zeta potential, Dynamic Light Scattering, High-Resolution Transmission Electron Microscopy, Energy-Dispersive X-ray Spectroscopy, Scanning Electron Microscopy, and X-ray Diffraction, confirmed the formation of Ag@CeO nanoparticles (NPs).

An Oxalato-Bridged Cu(II)-Based 1D Polymer Chain: Synthesis, Structure, and Adsorption of Organic Dyes.

In the current research, we prepared a polymeric framework, {[Cu(CO)(CHN)]·HO·0.67(CHOH)]} () (where CO = oxalic acid; CHN = 2,2-bipyridine), and explored this compound for adsorption of methylene blue (MB) and methyl orange (MO). The crystal structure of the compound consists of a Cu(ox)(bpy) unit connected via oxalate to form a 1D polymeric chain.

A new hexanuclear Fe(III) nanocluster: synthesis, structure, magnetic properties, and efficient activity as a precatalyst in water oxidation.

The oxo-bridged hexanuclear iron cluster formulated [FeIII6(μ-O)(edteH)(piv)(SCN)]·2MeCN·2HO (1) (where edteH = ,,','-tetrakis(2-hydroxyethyl)ethylenediamine; piv = pivalic acid) has been synthesized by the reaction of FeCl·4HO with edteH and piv in the presence of KSCN in CHCl/MeCN. The single crystal X-ray measurements indicated that the cluster is centrosymmetric in structure. The magnetic study demonstrated the presence of very strong antiferromagnetic coupling between the iron centers and the Brillouin fitting showed the best fit with = 5/2 and = 1.

Exploring the Role of Intramolecular Interactions in the Suppression of Quantum Tunneling of the Magnetization in a 3d-4f Single-Molecule Magnet.

Hydroxide-bridged FeLn clusters having the general formula [FeLn(μ-OH)(mdea)(SCN)(NO)(HO)]·4HO·2MeCN {Ln = Y (), Dy (), mdea = -methyldiethanolamine} were synthesized and magnetically characterized. The thermal relaxation of the magnetization for and the diluted FeDyY complex (with and without applied field) has been analyzed. The diluted sample shows a dominant QTM at low temperatures that can be removed with a 0.

Structure, DFT studies and evaluation of catechol oxidase (CO) mimic activity of mononuclear Co(II) complexes derived from aminoalcohols: an experimental and theoretical approach.

The impetus to modeling of enzyme mimics comes from their potential to provide insight to the alternate mechanistic pathways of the native enzymes. The present study demonstrates the syntheses and characterization of two different cobalt(II) complexes, [Co(pdm)(Phen)Cl]Cl·HO () and [Co(pmmH)(SCN)] () with the aminoalcohol ligands such as pyridine-2,6-dimethanol (pdmH) or 2-pyridinemonomethanol (pmmH) and their assessment as catechol oxidase (CO) enzyme mimic. Single Crystal X-ray diffraction and powder X-ray diffraction data suggest the octahedral environment around the Co(II) ion and the complexes form extensive 1D or 2D propagating network as a result of non-covalent interactions (O···H and C-H···π).

Synthesis, Characterization and Biological Evaluation of Metal Adamantyl 2-Pyridylhydrazone Complexes.

Four new complexes derived from adamantly containing hydrazone () ligand with Cu(II) (), Co(II) (), Ni(II) () and Zn(II) (), have been synthesized and characterized using different physicochemical methods. The structure of the ligand and its copper complex have been established by single-crystal X-ray diffraction direct methods, which reveal that complex has distorted square-pyramidal geometry. Complexes - are screened against seven human cancer cell lines namely, breast cancer cell lines (MCF7, T47D, MDA-MB-231), prostate cancer cell lines (PC3, DU145) and the colorectal cancer cell line Coco-2, for their antiproliferative activities.

Release Kinetics of Nicotine Loaded onto Mesoporous Silicate Materials for Use in Nicotine Replacement Therapy.

Objective: In this work, the loading of nicotine onto mesoporous silicate materials and its release into a phosphate buffer solution at 37°C were investigated.

Methods: The mesoporous silicate materials designated as MCM-41 were prepared with different pore sizes via using alkyltrimethylammonium bromide surfactants with different alkyl chain lengths of carbon atoms 12, 14, and 16. The mesoporous silicate systems were characterized by X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM), N2-adsorption-desorption isotherms, and FT-IR spectroscopy.

Synthesis, Characterization, Crystal Structure, and DFT Study of a New Square Planar Cu(II) Complex Containing Bulky Adamantane Ligand.

A copper complex with square planar geometry, [(L)CuBr₂] (), (L = -(furan-2-ylmethylene)adamantne-1-carbohydrazide) has been synthesized and characterized by Fourier transfer infrared (FTIR) spectroscopy, elemental analysis, mass spectrometry, and single crystal X-ray diffraction. The crystal of is solved as monoclinic, space group P2₁/m with unit cell parameters: = 10.8030(8), = 6.

Effect of ligand substitution on the SMM properties of three isostructural families of double-cubane MnLn coordination clusters.

Three isostructural lanthanide series with a core of MnMnLn are reported. These three families have the formulae of [MnMnLn(μ-O)(Hedte)(piv)(NO)] {no crystallization solvent, Ln = La, Ce, Pr, Nd, Eu (1-4, 6); solv = 3MeCN, Ln = Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, Y (5, 7-13)}, where Hedte = N,N,N',N'-tetrakis(2-hydroxyethyl)ethylenediamine and piv = pivalate; [MnMnLn(μ-O)(Hedte)(benz)(NO)], where benz = benzoate, or [MnMnLn(μ-O)(edteH)(benz)(NO)]·2MeCN {Ln = Gd, Tb, Dy (14-16); and [MnMnLn(μ-O)(edteH)(piv)].solv {solv = 4MeCN, Ln = La (17); solv = 2MeCN·tol·HO, Ln = Pr, Nd, Sm, Tb (18-20, 22); solv = 2MeCN·HO, Ln = Gd (21).

Synthesis, characterization, X-ray structure, computational studies, and bioassay of novel compounds combining thiophene and benzimidazole or 1,2,4-triazole moieties.

Background: Due to their interesting and versatile biological activity, thiophene-containing compounds have attracted the attention of both chemists and medicinal chemists. Some of these compounds have anticancer, antibacterial, antiviral, and antioxidant activity. In addition, the thiophene nucleus has been used in the synthesis of a variety of heterocyclic compounds.

3D oxalato-bridged lanthanide(iii) MOFs with magnetocaloric, magnetic and photoluminescence properties.

Four isostructural 3D lanthanide(iii) metal-organic frameworks with the general formula (Hedte)[Ln(ox)(HO)] (Ln = Gd (1), Tb (2), Dy (3) and Ho (4); Hedte = N,N,N',N'-tetrakis(2-hydroxyethyl)ethylenediamine) and ox = oxalate have been synthesized from oxalate. These compounds were characterized using single-crystal X-ray diffraction, FTIR and TGA/DTG. The magnetic investigation has been performed for 1-4 and the results reveal that a Gd(iii) containing MOF has the highest magnetic density and exhibits a larger cryogenic magnetocaloric effect (ΔS = 35.

4-Chloro-butyl 7-chloro-1-cyclo-propyl-4-(1,3-diethyl-4,6-dioxo-2-sulfanyl-idene-1,3-diazinan-5-yl-idene)-6-fluoro-1,4-di-hydro-quinoline-3-carboxyl-ate.

The title compound, C25H26Cl2FN3O4S, contains two bio-active moieties (thio-barbituric acid and fluoro-quinolone). In the crystal, mol-ecules are linked via C-H⋯O and C-H⋯F hydrogen bonds, forming two-dimensional slab-like networks lying parallel to the bc plane. The benzene ring substituted by F and Cl atoms and the 4-chloro-butyl group seem to be partly disordered, however attempts to model the disorder were unsuccessful.

Bis{(E)-3-[(2-hy-droxy-benzyl-idene)amino]-prop-yl}ammonium chloride.

The title salt, C20H26N3O2(+)·Cl(-), lies across a twofold crystallographic axis with the central N atom of the cation and the chloride anion sitting on this axis, Z' = 0.5. There is an intra-molecular hydrogen bond between the hy-droxy H atom and the imino N atom.

2-(4-Methyl-phen-yl)quinoline-4-carb-oxy-lic acid.

In the title compound, C(17)H(13)NO(2), the dihedral angle between the plane of the carb-oxy group and the quinoline mean plane is 45.05 (13)°, and that between the toluene ring mean plane and the quinoline mean plane is 25.29 (7)°.

trans-Dichlorido(2,2-dimethyl-propane-1,3-diamine)-bis-(triphenyl-phosphane)ruthenium(II).

In the title compound, [RuCl(2)(C(5)H(14)N(2))(C(18)H(15)P)(2)], the Ru(II) atom is six-coordinated, forming a slightly distorted octa-hedral geometry, with two chloride ions in an axial arrangement, and two P atoms of two triphenyl-phosphane and two chelating N atoms of the bidentate 2,2-dimethyl-propane-1,3-diamine ligand located in the equatorial plane. The average Ru-P, Ru-N and Ru-Cl bond lengths are 2.325 (18), 2.

Mononuclear lanthanide single molecule magnets based on the polyoxometalates [Ln(W5O18)2]9- and [Ln(beta2-SiW11O39)2]13- (Ln(III) = Tb, Dy, Ho, Er, Tm, and Yb).

The first two families of polyoxometalate-based single-molecule magnets (SMMs) are reported here. Compounds of the general formula [Ln(W(5)O(18))(2)](9-) (Ln(III) = Tb, Dy, Ho, and Er) and [Ln(SiW(11)O(39))(2)](13-) (Ln(III) = Tb, Dy, Ho, Er, Tm, and Yb) have been magnetically characterized with static and dynamic measurements. Slow relaxation of the magnetization, typically associated with SMM-like behavior, was observed for [Ln(W(5)O(18))(2)](9-) (Ln(III) = Ho and Er) and [Ln(SiW(11)O(39))(2)](13-) (Ln(III) = Dy, Ho, Er, and Yb).

Mononuclear lanthanide single-molecule magnets based on polyoxometalates.

[ErW10O36]9- is the first polyoxometalate behaving as a single-molecule magnet (SMM). It shows frequency-dependent out-of-phase magnetization and a thermally activated single relaxation process with an effective barrier of 55.8 K.

Effects of variable docking conditions and scoring functions on corresponding protein-aligned comparative molecular field analysis models constructed from diverse human protein tyrosine phosphatase 1B inhibitors.

The effects of variable docking conditions and scoring functions on corresponding protein-aligned comparative molecular field analysis (CoMFA) models have been assessed. To this end, a group of diverse inhibitors were docked into the active site of human protein tyrosine phosphatase 1B (h-PTP 1B). The docked structures were utilized to construct corresponding protein-aligned CoMFA models by employing probe-based (H+, OH, CH3) energy grids and genetic partial least squares (G/PLS) statistical analysis.

Ligand-based assessment of factor Xa binding site flexibility via elaborate pharmacophore exploration and genetic algorithm-based QSAR modeling.

The flexibility of activated factor X (fXa) binding site was assessed employing ligand-based pharmacophor modeling combined with genetic algorithm (GA)-based QSAR modeling. Four training subsets of wide structural diversity were selected from a total of 199 direct fXa inhibitors and were employed to generate different fXa pharmacophoric hypotheses using CATALYST software over two subsequent stages. In the first stage, high quality binding models (hypotheses) were identified.