Overview of Erasmus+ NETCHEM project: ICT networking for overcoming technical and social barriers in instrumental analytical chemistry education.

The paper briefly presents goals, activities, challenges, and outcomes of the NETCHEM project ( http://www.netchem.ac.

Synthesis, characterization, HSA/DNA interactions and antitumor activity of new [Ru(η-p-cymene)Cl(L)] complexes.

Three new ruthenium(II) complexes were synthesized from different substituted isothiazole ligands 5-(methylamino)-3-pyrrolidine-1-ylisothiazole-4-carbonitrile (1), 5-(methylamino)-3-(4-methylpiperazine-1-yl)isothiazole-4-carbonitrile (2) and 5-(methylamino)-3-morpholine-4-ylisothiazole-4-carbonitrile (3): [Ru(η-p-cymene)Cl(L1)]·HO (4), [Ru(η-p-cymene)Cl(L2)] (5) and [Ru(η-p-cymene)Cl(L3)] (6). All complexes were characterized by IR, UV-Vis, NMR spectroscopy, and elemental analysis. The molecular structures of all ligands and complexes 4 and 6 were determined by an X-ray.

METHOTREXATE AND MYOTREXATE INDUCE APOPTOSIS IN HUMAN MYOMA FIBROBLASTS (T hES CELL LINE) VIA MITOCHONDRIAL PATHWAY.

Uterine leiomyomas (fibroids) are the most common benign tumors in women of reproductive age. Although the local application of low doses of methotrexate (MTX) is used as an effective treatment of the myomas, myotrexate could be a promising new drug. This study investigated the cytotoxic and apoptotic effects of both MTX and myotrexate in human fibroblasts derived from the uterine fibroids (T hES cell line).

Synthesis of novel palladium(II) complexes with oxalic acid diamide derivatives and their interaction with nucleosides and proteins. Structural, solution, and computational study.

Novel palladium complexes, KH[Pd(obap)]2·3H2O (3) with oxamido-N-aminopropyl-N'-benzoic acid and [Pd(apox)] (4) with N,N'-bis(3-aminopropyl)ethanediamide, were synthesized. Exhaustive synthetic, solution and structural studies of the two Pd(ii) complexes are reported. The binary and ternary systems of the Pd(ii) ion with H2apox or H3obap as primary ligands and nucleosides (Ado or Cyt) as secondary ligands, are investigated in order to better understand their equilibrium chemistry.

Molecular modeling for Cu(II)-aminopolycarboxylate complexes: structures, conformational energies, and ligand binding affinities.

A ligand field molecular mechanics (LFMM) force field (FF) has been developed for d(9) copper(II) complexes of aminopolycarboxylate ligands. Training data were derived from density functional theory (DFT) geometry optimizations of 14 complexes comprising potentially hexadentate N2O4, tetrasubstituted ethylenediamine (ed), and propylenediamine cores with various combinations of acetate and propionate side arms. The FF was validated against 13 experimental structures from X-ray crystallography including hexadentate N2O4 donors where the nitrogens donors are forced to be cis and bis-tridentate ONO ligands which generate complexes with trans nitrogen donors.

Nickel(II) in chelate N2O2 environment. DFT approach and in-depth molecular orbital and configurational analysis.

The O-N-N-O-type tetradentate ligands H2S,S-eddp (H2S,S-eddp stands for S,S-ethylenediamine-N,N'-di-2-propionic acid) and H2edap (H2edap stands for ethylenediamine-N-acetic-N'-3-propionic acid) and the corresponding novel octahedral nickel(II) complexes have been prepared and characterized. N2O2 ligands coordinate to the nickel(II) ion via four donor atoms (two deprotonated carboxylate atoms and two amine nitrogens) affording octahedral geometry in the case of all investigated Ni(II) complexes. A six coordinate, octahedral geometry has been verified crystallographically for the s-cis-[Ni(S,S-eddp)(H2O)2] complex.

Antitumor effects of a tetradentate amido-carboxylate ligands and corresponding square-planar palladium(II) complexes toward some cancer cells. Crystal structure, DFT modeling and ligand to DNA probe docking simulation.

Novel square-planar palladium(II) complexes with O-N-N-O-type ligands H4mda (H4mda=malamido-N,N'-diacetic acid) and H4obp (H4obp=oxamido-N,N'-di-3-propionic acid) were prepared and characterized. The ligands coordinate to the palladium(II) ion via two pairs of deprotonated ligating atoms with square chelation. A four coordinate, square-planar geometry was verified crystallographicaly for the K2[Pd(mda)]·H2O complex.

Synthetic, crystallographic, and computational study of copper(II) complexes of ethylenediaminetetracarboxylate ligands.

Copper(II) complexes of hexadentate ethylenediaminetetracarboxylic acid type ligands H(4)eda3p and H(4)eddadp (H(4)eda3p = ethylenediamine-N-acetic-N,N',N'-tri-3-propionic acid; H(4)eddadp = ethylenediamine-N,N'-diacetic-N,N'-di-3-propionic acid) have been prepared. An octahedral trans(O(6)) geometry (two propionate ligands coordinated in axial positions) has been established crystallographically for the Ba[Cu(eda3p)]·8H(2)O compound, while Ba[Cu(eddadp)]·8H(2)O is proposed to adopt a trans(O(5)) geometry (two axial acetates) on the basis of density functional theory calculations and comparisons of IR and UV-vis spectral data. Experimental and computed structural data correlating similar copper(II) chelate complexes have been used to better understand the isomerism and departure from regular octahedral geometry within the series.

Antiproliferative and proapoptotic activities of methanolic extracts from Ligustrum vulgare L. as an individual treatment and in combination with palladium complex.

The aim of this study is to examine the growth inhibitory effects of methanolic leaf and fruit extracts of L. vulgare on HCT-116 cells over different time periods and their synergistic effect with a Pd(apox) complex. The antiproliferative activity of plant extracts alone or in combination with the Pd(apox) complex was determined using MTT cell viability assay, where the IC(50) value was used as a parameter of cytotoxicity.

Computer simulation of flow and mixing at the duodenal stump after gastric resection.

Aim: To investigate the flow and mixing at the duodenal stump after gastric resection, a computer simulation was implemented.

Methods: Using the finite element method, two different Billroth II procedure cases (A and B) were modeled. Case A was defined with a shorter and almost straight duodenal section, while case B has a much longer and curved duodenal section.

[External fixation in the treatment of open tibial shaft fractures].

Background/aim: Besides the conquasant fractures, open tibia shaft fractures belong to the group of the most severe fractures of tibia. Open tibia shaft fracture is one of the most common open fractures of long bones. They most frequently occur as a result of traffic accidents caused by the influence of a strong direct force.

[Treatment of unstable closed tibial shaft fractures by external fixation].

The fracture of tibia shaft is one of the most common fracture of long bones. The authors bring out the results of the treatment of 90 patients with unstable closed tibial shaft fractures treated by the use of Mitkovic external fixation systems. Within the analayzed group there were 66 (73%) male and 24 (27%) female.

Accelerated hyperfractionated radiation therapy and concurrent 5-fluorouracil/cisplatin chemotherapy for locoregional squamous cell carcinoma of the thoracic esophagus: a phase II study.

Purpose: To improve the poor prognosis of patients with locoregional esophageal squamous cell cancer, we used concurrent accelerated hyperfractionated radiation therapy (ACC HFX RT) and chemotherapy (CHT).

Material And Methods: Between January 1988 and June 1993, 28 patients were treated with ACC HFX RT with 1.5 Gy twice daily, to a total dose of 54 Gy concurrently with 5-fluorouracil (5-FU) (300 mg/m2, days 1-5) and cisplatin (CDDP) (10 mg/m2, days 1-5), both given during weeks 1 and 4 of the ACC HFX RT course.

Cytotoxic activity of some gold(III) complexes.

The [Au(N-MeIm)Cl3], [Au(2-MeBO)Cl3] and [Au(2,5-diMeBO)Cl3] complexes (where N-MeIm = N-methylimidazole, 2-MeBO = 2-methylbenzoxazole and 2,5-diMeBO = 2,5-dimethylbenzoxazole), had been previously prepared and characterized by the Author. These compounds, when tested in vitro against murine leukemia cell lines L1210, human ovarian carcinoma A2780 and their sublines L1210/CDDP and A2780/CDDP resistant to cisplatin, in comparison with cisplatin and carboplatin, showed an interesting cytotoxicity, extended to resistant sublines.

Cytotoxic activity of [Pt(pyr)(N-Etlm)Cl4].

The [Pt(pyr)(N-Etlm)Cl4] complex, where pyr = pyrimidine and N-Etlm = N-ethylimidazole, previously prepared and characterized, showed an interesting cytotoxicity in vitro on the human ovarian carcinoma (A2780) and on his subline resistant to cis-platinum (A2780/CDDP), in comparison with cis-platinum and carboplatinum.