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In this study, in order to obtain biologically active compounds, a series of anti-glyoximehydrazone ligands bearing vic-dioxime, hydrazone, and pyrazole moieties and their (O•••H–O) bridged nickel(II), cobalt(II) and copper(II) metal complexes were prepared. Further, the molecular docking studies were carried out on those ligands and their nickel(II), cobalt(II) and copper(II) metal complexes to analyze the interaction with EGFR Kinase domain complexed with tak-285 (PDB ID: 3POZ) and human androgen receptor T877A mutant (PDB ID:2OZ7). In addition, the compounds were optimized by using B3LYP/6-311G+(d,p) level of Density Functional Theory (DFT) to evaluate the HOMO–LUMO contours and quantum chemical parameters. Also, bioactivity analysis were performed. Metal complexes had higher binding affinities against 3POZ and 2OZ7. The most promising compounds for 3POZ were nickel(II) and copper(II) metal complexes. However, for the 2OZ7 target receptor, cobalt(II) and copper(II) metal complexes were the possible hit compounds. Furthermore, cobalt(II) metal complex of ligand two was found to be the most reactive one among others. Moreover, it had the highest ω which is related to a potent higher electrophilic character. It was determined that all the compounds had moderate bioactivity. In conclusion, nickel(II), cobalt(II), and copper(II) complexes could be powerful hit compounds for anti-cancer drug discovery studies.

Molecular docking process was performed to investigate the interactions between the synthesized compounds and human epidermal growth factor protein kinase domain EGFR (PDB ID:1M17) and cyclin-dependent kinase-2 CDK2 (PDB ID:3IG7) proteins. HOMO LUMO orbital energy analysis, quantum chemical calculations were made and the bioactivity parameters of the compounds were evaluated. NiII and CuII complexes of the L1H2 L2H2 and L3H2, ligands showed higher binding affinity to EGFR and CDK2. Especially, [Cu(L1H)2] and [Cu(L2H)2] complexes can be suggested as hit compounds against CDK2 and EGFR, respectively. These were supported by the inhibition constant values which were the lowest when compared to others. L1H2 L2H2 and L3H2, ligands had the lowest binding energy values when compared to metal complexes. Also, [Cu(L2H)2] complex had a high binding energy value against EGFR. [Ni(L2H)2] and [Cu(L2H)2] complexes with EGFR had the highest LE and FQ values and these were found to be in the recommended range. Furthermore, [Cu(L3H)2] had an acceptable FQ value however its LE value was out of range. Besides, [Cu(L2H)2] had a potent and sufficient electrophile ability (acceptor) among other compounds. In conclusion, these compounds may be suitable compounds for further analysis in anti-cancer drug development with low toxic and targeted properties.

A modest attempt has been made for the synthesis of hydrazoneoxime ligands bearing pyrazolone group (1-4) and their successive metal complexes such as: 1(a-c), 2(a-c), 3(a-c) and 4(a-c). The precursor (1Z,2E)-2-(hydroxyimino) ethanehydroximohydrazide (GH2) was obtained through coupling of (1Z,2E)-N-hydroxy-2-(hydroxyimino) ethanimidoyl chloride and hydrazinium hydroxideto generate hydrazonoxime compounds bearing the pyrazolone group. The ligands (1-4) were reacted with MX2.nH2O, where M = Co(II), Ni(II) and Cu(II) to obtain the successive metal coordinated compounds into good yields. The ligands and their metal complexes were investigated by using 1H NMR, 13C NMR, FT-IR, elemental analysis and magnetic susceptibility measurements.Tautomerism in the ligands is investigated spectroscopically and biological activities are evaluated as well. Finally, the findings of present study were found within good egreement with other workers.

An attempt has been made to find some valuable information for particle detection with the help of Solid State Nuclear Track Detectors (SSNTDs). The detector is characterized by a critical value of the energy-loss rate by the charged particle. Only those charged particles which give up energy exceeding the critical value alone can produce teachable tracks. The detection thresholds of nuclear track detectors can be specified in terms of their energy loss rates. The findings have been found within a good agreement with the other works.

In this research work, we measured the refractive indices for aqueous solutions of ethylene glycol, D-mannitol, D-fructose, sucrose, and maltose at T = 294.15, 298.15, and 303.15 K and atmospheric pressure entire wide range of molar concentrations. These measurements were done in order to investigate the power of interactions between solute and solvent molecules as well as the effect of temperature in these interactions. For these mixtures, the experimental values of refractive index were correlated with experimental equation and constants of this equation (Kr) were applied to investigate on power of interactions between solute species in solutions of this study.

The present work reports the detailed molecular, structural and spectral studies including DFT, FTIR, FT-Raman, NMR, UV Vis. spectrum of a bimetallic salt, [Ni(L)][CoCl 4 ] where L = 3,7- bis (2-aminoethyl)-1,3,5,7-tetraazabicyclo(3.3.1)nonane using DFT/TD-DFT calculations, FTIR, FT-Raman, NMR and UV Vis. spectra. The bimetallic salt, [Ni(L)][CoCl 4 ] was found to crystallize in the space group P1 with unit cell dimensions a = 7.1740(15), b = 8.1583(16) and c = 8.3102(16) A as reported elsewhere. The molecular structure, IR and NMR ( 13 C and 1 H) spectra of the bimetallic salt were interpreted by comparing the experimental results with the theoretical one using B3LYP/6–31G(d,p) calculations. The vibrational bands appearing in the FTIR and FT-Raman are assigned using animated modes. Molecular properties like HOMO–LUMO analysis, non-linear optical properties, atomic charges and thermodynamic properties have also been studied at the same level of theory. The theoretical results are found in good correlation with the experimental data. Moreover, the Hirshfeld analysis was carried out to ascertain the secondary interactions and associated 2D fingerprint plots.

Nanokompozitpolimerlerin, biyomedikal mühendislik, elektronik yapı mühendisliği ve dahabirçok çeşitli sektör de; bilim ve teknolojideki yeni gelişmeler nedeniyledoğrudan/dolaylı kullanımları girişimde bulunulmuştur. Biz bu araştırmada,doğal hindistan cevizi lifi takviyeli polimer kompozitlerinde nano-grafitinkatkısını kullandık. Kullanılan kompozit numuneleri, ağırlık fraksiyonu ile birepoksi reçine matrisinde% 45 doğal hindistan cevizi lifi ve% 3.2 nano-grafit(N-G) idi. Doğal hindistan cevizi lifi içindeki % nano-grafit ağırlığınınüzerinde doping yaptığımız da gerilme mukavemetinin kabaca % 45-50 ve gerikalanının mekanik özelliklerin ise ortalama 2-3 kat arttığını bulduk. Sonolarak, SEM analizi ile mevcut lif elyafı kompozit numunelerinde nano grafitiniyi bir dağılımını ortaya koyduk., Anattempt has been made to find some direct/indirect uses of nonocompositepolymers in varios sectors such as; biomedicalengineering, electronics, structural engineering and many more due newadvancement of science and technology. In the present research work, we usedthe doping of nano-graphite in the natural coir fibre reinforced polymercomposites. The used samples of composites were 45 % of natural coir fibre and3.2 % of nano-graphite (N-G) in an epoxy resin matrix by weigth fraction. Wefind that on doping the above % weight of nano-graphite in the natural coirfibre, the tensile strength roughly increased by 45-50 % and the rest of themechanical properties by 2-3 times on the average. And finally, the SEManalysis revealed a good dispersion of nanographite in the present samples ofcomposite of coir fibre.

A new vic-dioxime derivative including the hydrazone group ligand with four N-donor set and its coordination compounds with Co(III), Ni(II), Cu(II) and Zn(II) metal centres were synthesized. For this task, these compounds were characterized by spectral analyses like FTIR, 1H, 13C NMR, HMQC, molar conductances ΛM (-1), elemental analysis, magnetic moment and thermal behavior (TG) of the compounds was determined by simultaneous thermogravimetric. All of the coordination compounds were prepared under similar conditions from the ligand and the corresponding metal salts by putting them of a strong base. On the basis of the magnetic and spectral evidences a square-planar geometry for [Ni(HL)2] and [Cu(HL)2] complexes, octahedral geometry for [(HL)2Co.2H2O] and tedrahedral geometry for [Zn(LH)CI].H2O complex were introduced.

In this study, two formazans were synthesized by coupling cinnamaldehyde phenyl hydrazone which was obtained by activation of cinnamaldehyde with phenylhydrazone, with diazonium salts of anthranilic acid and sulfonilic acid. The complexes of Co+2, Ni+2, Cu2+ salts of these formazans were also synthesized. These compounds were characterized by elemental analysis, infrared (IR), ultraviolet–visible (UV–vis),1H nuclear magnetic resonance (1H-NMR) and 13C-NMR spectra datas. Investigation of availability of these compounds as dyes were carried out for this purpose. In the present experimental approach, we applied two methods; The first one was direct dyeing with these complexes, and the other one was complex formation on the fibres. Finally, an investigation was carried out for the fastness values (test) and it was found higher values, which was quite better and different from the other workers / researcher working in the same field., In this study,two formazans were synthesized by coupling cinnamaldehyde phenyl hydrazonewhich was obtained by activation of cinnamaldehyde with phenylhydrazone, withdiazonium salts of anthranilic acid and sulfonilic acid. The complexes of Co+2,Ni+2, Cu2+ salts of these formazans were alsosynthesized. These compounds were characterized by elemental analysis, infrared(IR), ultraviolet–visible (UV–vis),1H nuclear magnetic resonance (1H-NMR) and 13C-NMR spectra datas. Investigation of availability ofthese compounds as dyes werecarried out for this purpose. In the present experimental approach, weapplied two methods; The first one was direct dyeing with these complexes, andthe other one was complex formation on the fibres. Finally, aninvestigation was carried out for the fastnessvalues (test) and it was found higher values, which was quite better anddifferent from the other workers / researcher working in the same field.

The present paper describes the chemical oxidative polymerization of pyrrole and methyl anthranilate, Ppy-MA, in different molar ratios in high yields. The polymerization takes place in the presence of H2O2 and FeSO4. Subsequently, electrically conducting nanocomposites Ppy-MA/TiO2 were obtained by in situ chemical oxidative polymerization using TiO2 nanoparticles in different molar ratios. The structure and morphology of black powdered copolymers, Ppy-MA, and their nanocomposites, Ppy-MA/TiO2, were ascertained using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy, transmission electron microscopy, X-ray differential, thermogravimetric analysis, and differential thermal analysis. These studies have shown that the nanocomposites, Ppy-MA/TiO2, are thermally more stable, good electrical conductors as compared with their copolymers Ppy-MA. The copolymers Ppy-MA prepared from different monomer ratios and its nanocomposites Ppy-MA/TiO2 have been screened for their possible in vitro antibacterial activity against Staphylococcus aureus (ATCC 29213), Streptococcus mutans (ATCC 25175), Streptococcus pyogenes (MTCC 435), Staphylococcus epidermidis (MTCC 435), Bacillus cereus (MTCC 430), Corynebacterium xerosis (ATCC 373), Acetobacter bovis (Clinical isolate), Escherichia coli (ATCC 25922), Klebsiella pneumoniae (MTCC 109), Proteus vulgaris (MTCC 426), and Pseudomonas aeruginosa (MTCC 424) using ciprofloxacin and gentamicin as standard drugs. Moreover, the anthelmintic activities of copolymers Ppy-MA and its nanocomposites Ppy-MA/TiO2 have also been estimated against the standard drug, albendazole. Copyright © 2015 John Wiley & Sons, Ltd.

A series of self assembled 3d transition metal dithiocarbamate, M(pdtc) [where M=Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)] have been synthesized and spectroscopically characterized. The bidentate dithiocarbamate ligand Na2pdtc (Disodium-1,4-phenyldiaminobis (pyrrole-1-sulfino)dithioate) was prepared by insertion reaction of carbondisulfide with Schiff base, N,N'-bis-(1H-pyrrol-2-ylmethylene)-benzene-1,4-diamine (L1) in basic medium. The simple substitution reaction between the metal halide and Na2pdtc yielded the title complexes in moderate yields. However, the in situ procedure gives high yield with the formation of single product as evident by TLC. Elemental analysis, IR, (1)H and (13)C NMR spectra, UV-vis., magnetic susceptibility and conductance measurements were done to characterize the complexes, M(pdtc). All the evidences suggest that the complexes have tetrahedral geometry excepting Cu(II) which is found to be square planar. A symmetrical bidentate coordination of the dithiocarbamato moiety has been observed in all the complexes. The conductivity data show that the complexes are non-electrolyte in nature. The anti-oxidant activity of the ligand, Na2pdtc and its transition metal complexes, M(pdtc) have been carried out using DPPH and Cu(pdtc) was found to be most effective. The anti-microbial activity of the Na2pdtc and M(pdtc) complexes have been carried out and on this basis the molecular docking study of the most effective complex, Cu(pdtc) has also been reported.

In the present article, an attempt has been made for the study of thermo-mechanical properties of alloy sample (Al-1 wt%Si). The effect of this we find good results on the microstructure and hardness of our samples with an addition of 1-3 wt.% (Al-Si). The analyses by transmission electron microscopy (TEM) show that aging heat treatment promotes micro-structural changes in morphology, size, and spatial distribution of precipitates.

Three novel vic-dioxime compounds and their transition metal complexes were synthesized for the first time. These ligands are anti-glyoximehydrazine (GH2), anti-2-pyridinealdehydeglyoxime hydrazone (PyGH2) and anti-2-furancarboxaldehydeglyoxime hydrazone (FGH2). The synthesized anti-glyoximehydrazine was reacted with 2-pyridinealdehyde or 2-furancarboxaldehyde to obtain the PyGH2 and FGH2 ligands. Mononuclear complexes of these ligands with a metal-ligand ratio of 1:2 were prepared with Ni(II), Co(II) and Cu(II) ions. The structures of the ligands and complexes were determined by 1H n.m.r, i.r spectroscopy and elemental analytical techniques.

In this study, the synthesis of a novel tetraoxime (LH4) derivative containing hydrazone side groups, and its transition metal complexes with Ni(II), Cu(II), Co(II), and Zn(II) ions, were reported. The ligand was synthesized by reacting anti-glyoximehydrazine (GH2) with terephthaldialdehyde. Polymeric complexes with Ni(II) and Co(II) and binuclear complexes with Cu(II) and Zn(II) of this tetraoxime were isolated. Structural assignments were supported by a combination of 1H-NMR, 13C-NMR, HMQC, FT-IR, UV-Vis, thermogravimetric analysis (TGA), molar conductances, elemental analyses, and magnetic susceptibility.

In the title compound, C9H10N4O2 center dot H2O, the oxime unit has an E configuration, and an intramolecular N-H center dot center dot center dot N hydrogen bond results in the formation of a planar five-membered ring, which is oriented with respect to the aromatic ring at a dihedral angle of 74.82 (17)degrees. In the crystal structure, intermolecular O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds link the molecules and R-2(2)(8) ring motifs are apparent.

WOS: 000258832300233, PubMed ID: 21201794, In the molecule of the title compound, C14H13NO2, the two aromatic rings are oriented at a dihedral angle of 0.78 (20)degrees; with the exception of two methyl H atoms the molecule is essentially planar. The intramolecular O-H center dot center dot center dot N hydrogen bond results in the formation of a non-planar, six-membered ring, which adopts a flattened-boat conformation. In the crystal structure, intermolecular C-H center dot center dot center dot O hydrogen bonds link the molecules to form parallel networks. There is a C-H center dot center dot center dot pi contact between the methyl group and the benzene ring. A pi-pi contact between the benzene and phenyl rings [centroid-centroid distance = 4.681 (5) angstrom] is also observed., Scientific and Technical Research Council of Turkey [DPT/TBAG1], The authors acknowledge the purchase of the CAD-4 diffractometer under grant DPT/TBAG1 of the Scientific and Technical Research Council of Turkey.

In the title thiosemicarbazone derivative, C9H10N4OS·H2O, intramolecular N—H...N hydrogen bonds result in the formation of two nearly coplanar five- and six-membered rings, which are also almost coplanar with the adjacent phenyl ring. The oxime group has an E configuration and is involved in intermolecular O—H...O hydrogen bonding as a donor. In the crystal structure, intramolecular O—H...S and N—H...N and intermolecular O—H...O and N—H...S hydrogen bonds generate edge-fused R22(8) and R41(11) ring motifs. The hydrogen-bonded motifs are linked to each other to form a three-dimensional supramolecular network.

Sarikavakli, Nursabah/0000-0002-9359-7672 WOS: 000220563800086 In the title compound, C9H11N3O2, all bond lengths and angles are normal. The conformation of the molecule is determined by intra- and intermolecular hydrogen bonds.

In the mol­ecule of the title compound, C7H10N4O2, the glyoxime group has an E configuration. In this configuration, both oxime groups are involved as donors in O—H⋯N inter­molecular hydrogen bonding, linking the mol­ecules to form a supra­molecular structure.

Two novel vic-dioxime (L1H2, L2H2) compounds bearing hydrazone side groups and their transition metal complexes Ni(II), Co(II), Cu(II), and Zn(II) were synthesized. The vic-dioxime ligands bearing hydrazone side groups were synthesized by reacting anti-glyoximehydrazine (GH2) with 4-nitroacetophenone and 4-methylacetophenenone, respectively. Ligands form mononuclear complexes [(LH)2M] with a metal to ligand ratio of 1:2 with M=Co(II)(H2O)2, Ni(II), and Cu(II). Zn(II) forms complexes [(LH)(H2O)(Cl)Zn] with a metal to ligand ratio of 1:1. The Co(II) complexes of the ligands are proposed to be octahedral with water molecules as axial ligands, the Ni(II) and Cu(II) complexes are proposed to be square planar, and the complexes of Zn(II) are tetrahedral. A chloride ion and a water molecule are also coordinated to the Zn(II) ion. Structural assignments are supported by a combination of 1H-NMR, 13C-NMR, HMQC, FT-IR, elemental analyses, and magnetic susceptibility.