查看更多>>摘要：Two [PdN3L]PF6 complexes (L = 2 ,6-bis(1-ethyl-benzimidazol-2'-yl)pyridine (L-BZ) and 4-(2-pyridyl)-2,2':6',2''-terpyridine (L-PY)) underwent catalyst-free 1 ,3-dipolar cycloaddition coupling with phenyl isothiocyanate at the room temperature giving the corresponding tetrazole-thiolato complexes. H-1 NMR studies showed that the N1-isomer appeared first in the catalyst-free coupling, then gradually isomerized to the more stable tetrazole-thiolato isomer. The interconversion of N1-isomer into the S-isomer is accompanied by a decrease of the greater steric demand of the 5-membered ring. Tetrazolate complex of L-BZ displayed higher antifungal activit y (MIC <= 0.25 mu g/mL) than the chloride analogue (MIC = 0.5-1.0 mu g/mL) and the reference drug, Fluconazole (MIC = 0.125-8.0 mu g/mL) against Candida albicans and Cryptococcus neoformans. The treated non-cancerous human embryonic kidney cells (HEK293) showed no cytotoxicity and no haemolysis release at the measured concentrations of the chloride complex of L-BZ and tetrazolate comple x of L-PY.
查看更多>>摘要：Two new copper(II) complexes, [Cu(benzim)2(bipy)(MeOH)](ClO4)(2) (Complex 1) and Cu(benzim)2(phen) (MeOH)](ClO4)(2) (Complex 2)] (bipy = 2,2'-bipyridine, phen = 1,10-phenanthroline and benzim = 1-benzyl-1Hbenzimidazole) have been synthesized and successfully characterized with single crystal x-ray diffraction analysis. Crystal structures of complexes revealed that both possess distorted square pyramidal geometries coordinated with a solvent molecule (CH3OH) at apical positions. The in vitro cytotoxicity of these Cu(II) complexes was carried out in HCC1428 and HUVEC cell lines. Molecular docking was also used to evaluate and understand the interaction modes of the complexes with the molecular target DNA and HSA (Human Serum Albumin). DNA binding capacities of complexes were analyzed by fluorescent titration method. Structural changes in the nucleus as a result of the effects of the complexes were discussed by viewing them with DAPI staining. Furthermore, biological activities of complexes and ligands were analyzed in silico. The cell lines IC50 results were obtained at similar rates (~8-fold) to the constant inhibition values obtained by docking studies. In addition, the fluorescence titration and circular dichrosim studies of the compounds with dsDNA-TO complexes showed results in agreement with docking studies. In our study, it was determined that phen ligand has a much more effective biological activity than bipy ligand in copper(II) complex synthesized with benzimidazole.
Korobeynikov, Nikita A.Usoltsev, Andrey N.Sukhikh, Taisiya S.Novikov, Alexander S....
6页
查看更多>>摘要：Dihalogen halorhenates(IV) (Me4N)(2){[ReX6](X-2)} (X = Cl (1), Br (2)) were prepared and structurally characterized, featuring the first examples of rhenium/dihalogen supramolecular complexes. 1 and 2 reveal pseudo-3D structure; both compounds demonstrate high thermal stability, releasing Cl-2 or Br-2 only at elevated temperatures (over 90 and 150 C, respectively). The energies of halogen...halogen non-covalent interactions were estimated to be as high as 2.5 and 5.1 kcal/mol for 1 and 2, respectively. Hirshfeld surface analysis was performed for both structures, allowing estimation of contributions of different non-covalent interactions to crystal packing.
Gurtovyi, Roman I.Gavrish, Sergey P.V. Tsymbal, LiudmylaApostu, Mircea-Odin...
12页
查看更多>>摘要：A series of complexes of tetraamine cations of the nickel(II) and zinc(II) and large trigonal aromatic carboxylates have been prepared and their structures have been determined by single crystal X-ray crystallography. All compounds obtained were also characterized by elemental analysis, thermogravimetric investigations, FTIR spectroscopy, diffuse reflectance spectra, as well as by powder X-ray diffraction measurements. It was shown that the coordination polymers {[(ZnL1)3(m-TATB)2]center dot 6H2O}(n), {[(NiL1)3(m-TATB)(2)]center dot 6 center dot.6H(2)O}(n) and {[(NiL1)3(p-TATB)2]center dot 4H2O}(n) (H3(m-TATB) - 3,3',3 ''-s-triazine-2,4,6-triyl-tribenzoic acid, H3(p-TATB) - 4,4',4 ''-s-triazine-2,4,6-triyl-tribenzoic acid, L1 - 1,4,8,11-tetraazacyclotetradecane) correspond to not-interwoven 2D coordination polymers forming 3D subnets which in complexes of m-TATB3-are supramolecularly catenated due to 7C-7C stacking interactions between the central triazine rings of the anions. The main prerequisite for the formation of ionic structure of complexes [ZnL1(H2O)2][H(p-TATB)]center dot 2 center dot.5H(2)O and [NiL2(H2O)(2)][H(p-TATB)]center dot H2O (L2 - 1,4,8,11-tetraazaundecane) is hydrogen bonding with participation of the coordinated water molecules and carboxylic groups resulting in the formation of two catenated 3D subnets. Luminescent properties of zinc compounds were also studied and compared with those of the acids.
查看更多>>摘要：A comprehensive experimental/theoretical study was carried out on derivatives containing the 9-chloro-9-phos-phaalkenylchloro-9-germafluorene fragment, in order to assess their stability upon coordination to transition metals such as gold or palladium. Complexes were fully characterized in solution by multinuclear NMR and in solid state by X-ray diffraction. An extensive study on the solid state molecular structures of the gold and palladium phosphaalkenyl germanium complexes is presented following different intermolecular associations. Density functional theory (DFT) calculations coupled with natural bond orbital (NBO) techniques were per -formed to shed further light on the structural features, the strength of intramolecular interaction and the bonding phenomena occurring within targeted molecules.
Samouei, HamidrezaReibenspies, Joseph H.Darensbourg, Donald J.
6页
查看更多>>摘要：The FW(CO)(5)(-) anion was synthesized by photolysis of W(CO)6 in tetrahydrofuran solution upon the addition of anhydrous PPNF or nBu4NF, and was characterized by infrared and F-19 NMR spectroscopies. The complex was shown to be very unstable in solution in the absence of a CO atmosphere. Addition of CO2 to FW(CO)(5)(-) in THF provided no evidence of CO2 insertion into the W-F bond, instead affording a bicarbonate tungsten pentacarbonyl complex resulting from hydrolysis by adventitious moisture.
查看更多>>摘要：Four coordination polymers based on a new 3,5-dicarboxy-1-(4-cyanobenzyl)pyridin-1-ium bromide (H(2)cbpyBr), formulated as {[Mn(mu-cbpy)(2)]center dot 2H(2)O}(n) (1), {[Co(mu-cbpy)(2)]center dot 2H(2)O}n (2), {[Cu(mu-cbpy)(2)]center dot H2O}(n) (3) and {[Zn-3(mu-cbpy)6]center dot 6H(2)O}n (4) were synthesized and characterized by X-ray single-crystal, IR spectroscopy, powder diffraction, and elemental analysis. X-ray diffraction analysis revealed that isostructural complexes 1, 2, and 4 displayed 1D structures while complex 3 exhibited 3D coordination polymer with 6(6)-dia topology. In complexes 1, 2, and 4, the adjacent 1D chains were further assembled by pi center dot center dot center dot pi and C=N, pi interactions into the 3D supramolecular framework. Furthermore, optical properties for the compounds were calculated and thermal behaviors of all the complexes were studied in the temperature range of 30 to 1000 degrees C.
查看更多>>摘要：The global coronavirus (COVID-19) outbreak has prompted scientists to discover a cure for the disease. So far, phosphorus-based drugs have been proposed. These drugs have good inhibitory activity against the main protease (Mpro). Hence, in order to introduce a group of inhibitors the coronavirus, 51 compounds containing different mono, bis, and tetra phosphonates as Remdesivir derivatives, 32 of which are new, were synthesized and characterized by( 31)P, C-13, and H-1 NMR and IR spectroscopy. Their biological activities were also investigated by Molecular Docking, QSAR, and Pharmacophore. Van der Waals, hydrogen bonding, and hydrophobic interactions were studied for all compounds as well as binding energy (delta G, Kcal/mole) and the inhibitory constant Ki (mu M) obtained by Molecular Docking. The results showed that the topology of the ligands and the change of the different groups attached to them can be effective in the placement position in the active site of the enzyme (Glu 166 and Gln 189). And bisphosphonates have a high interaction tendency with Mpro COVID-19. Compound L24 was identified as the best inhibitor with the-6.38 kcal/mol binding energy. The quantitative structure-activity relationship (QSAR) findings demonstrated that the polarity and topology of molecules in all phosphonate derivatives were important parameters affecting the effecting on the binding energy and inhibitory ability of compounds. The DFT and pharmacophore results are in good accordance with those of QSAR and molecular docking. This study can be helpful to gain a better understanding of the interactions between the Mpro of virus and its inhibitors in order to attain drugs with more effect on coronavirus (COVID-19).
查看更多>>摘要：The DNA/BSA interaction and catecholase activity of a new binuclear water-soluble Cu(II) complex [CuII2L(mu 1,1NO3)(mu-OH)(NO3)(H2O)], where L = [2,6-bis{N-(2-pyridylethyl)formidoyl}-4-methylphenol] involving mu-phenoxo N2O4 Schiff base ligand, have been studied. The complex interaction with FS-DNA/BSA was investigated by absorption and fluorescence titration, cyclic voltammetry, circular dichroism, agarose gel electrophoresis and viscosity measurements. The complex is characterized by elemental analysis, UV-vis and FT-IR spectroscopy. Xray analysis revealed the dinuclear Cu(II) ions located in a six-coordinated distorted environment. Docking simulation analysis and competitive binding experiments with ethidium bromide showed the complex interaction with DNA mainly via intercalation mode with the Kb value of 2.78 x 104 M-1. Upon increasing DNA concentration, the fluorescence intensity of the complex enhanced about two folds, and a strong green fluorescence was observed via naked eyes, demonstrating the complex behaves like a "light switch" for DNA in water. Finally, cytotoxic activity was investigated by MTT assay against MCF-7, HeLa and LNCaP cancer cells.
查看更多>>摘要：Sulfonamides are the first successfully synthesized antimicrobial drugs. The mechanism of sulfonamides' antimicrobial action involves competitive inhibition of folic acid synthesis and prevention of the growth and reproduction of bacteria. Even though they have been applied in therapy for more than 75 years, sulfonamides are still the drugs of choice for the treatment of various diseases. The aim of this work was to synthesize and characterize two new sulfonamides hydroxyphenyl moiety and investigate their ability to form complexes with Rh(III). The results of recent studies indicate an increased interest in the application of potential platinum-group metal ion complexes as an alternative, promising candidates for anticancer and antimicrobial drugs.
NSTL
Elsevier