Synthesis,Characterization and Biological Investigations of Half-Sandwich Ruthenium(II) Complexes Containing Benzimidazole Moiety

Half-sandwich Ru(II) complexes belong to group of biologically active metallo-compounds with promising antimicrobial and anticancer activity. Herein, we report the synthesis and characterization of arene ruthenium complexes containing benzimidazole moiety, namely, [(η⁶-p-cymene)RuCl(bimCOO)] (1) and [(η⁶-p-cymene)RuCl₂(bim)] (2) (where bimCOO = benzimidazole-2-carboxylate and bim = 1-H-benzimidazole). The compounds were characterized by ¹H NMR, ¹³C NMR, IR, UV–vis and CV. Molecular structures of the complexes were determined by SC-XRD analysis, and the results indicated the presence of a pseudo-tetrahedral (piano stool) geometry. Interactions in the crystals of the Ru complexes using the Hirshfeld surface analysis were also examined. In addition, the biological studies of the complexes, such as antimicrobial assays (against planktonic and adherent microbes), cytotoxicity and lipophilicity, were performed. Antibacterial activity of the complexes was evaluated against S. aureus, E. coli, P. aeruginosa PAO1 and LES B58. Cytotoxic activity was tested against primary human fibroblasts and adenocarcinoma human alveolar basal epithelial cells. Obtained biological results show that the ruthenium compounds have bacteriostatic activity toward Pseudomonas aeruginosa PAO1 strain and are not toxic to normal cells. A molecular docking study was applied as a predictive source of information about the plausibility of examined structures binding with HSA as a transporting system.     

920nm光抽运垂直外腔面发射半导体激光器结构设计(英文)

设计并优化了一种用808nm的大功率激光二极管为抽运光源,In0.09Ga0.91As量子阱结构为增益介质的920nm光抽运半导体垂直外腔面发射激光器。运用有限元方法,对激光器的电特性方程和光特性方程求自洽解,计算了器件各种特性参量。分析了单个周期内不同阱的个数(1,2和3)、不同阱深、不同垒宽、不同非吸收层组分、不同非吸收层尺寸条件下,器件性能的改变,特别是模式、阈值和光-光转换效率的改变,从而选择一个最佳的结构。     

Characterization of Lignin Compounds at the Molecular Level: Mass Spectrometry Analysis and Raw Data Processing

Lignin is the second most abundant natural biopolymer, which is a potential alternative to conventional fossil fuels. It is also a promising material for the recovery of valuable chemicals such as aromatic compounds as well as an important biomarker for terrestrial organic matter. Lignin is currently produced in large quantities as a by-product of chemical pulping and cellulosic ethanol processes. Consequently, analytical methods are required to assess the content of valuable chemicals contained in these complex lignin wastes. This review is devoted to the application of mass spectrometry, including data analysis strategies, for the elemental and structural elucidation of lignin products. We describe and critically evaluate how these methods have contributed to progress and trends in the utilization of lignin in chemical synthesis, materials, energy, and geochemistry.     

Synthesis and structure of 6-chloro-2,3-trimethylene-4-phenylquinoline

An X-ray structural investigation of 6-chloro- 2,3-trimethylene-4- phe nylquinoli ne obtained by the reaction of 2-amino-5-chlorobenzophenone with cyclopentanone was carried out. At 20 °C, a = 23.750,b = 9,242, c = 14.018 A, = 112,68° space group (21c,Z = 8, 2647 reflections,R = 0.047 He five-membered ring has an envelope conformation Conjugation between the quinohne fragment and the phenyl substituent is significantly distorted dm to the rotation of the latter by -62.9°Translated fromIzvestiya Akademii Nauk. Seriva Khimicheskaya, No. 7, pp. 1800–1802, July, 1996.     

Molecular structure of potassium [N,N′-bis(salicylideneamino)nitroguanidonate-N,N′,-O,O′]nickel(ii), the product of condensation of (salicylideneamino)nitroguanidine with salicylaldehyde on a Ni2+ ion template

The crystal structure of the product of the condensation of (salicylideneamino)nitroguanidine with salicylaldehyde on a Ni²⁺ ion template, K[Ni(C₁₅H₁₀N₅O₄)] · DMF, has been studied. It was established that a planar Ni complex, consisting of isolated [NiL]^– anions and solvated [K⁺ · DMF] cations, is formed. The negative charge of the anion is localized mainly on the O atoms of the nitro group. The nitroguanidine fragment of the ligand occurs in the tautomeric form, which was not reported previously.Deceased in 1995Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2273–2277, September, 1996.     

Thio Analogues of Pyrimidine Bases: Syntheses and Spectral Study of New Potentially Biologically Active 2,4-Di-Ortho-(Meta- and Para-)Bromo- (Chloro and Nitro)-Benzylthio-5-Bromouracils (and 6-Methyluracils)

Eighteen new 2,4-di-ortho- (meta- and para-) bromo-(chloro- and nitro-)benzylthio-5-bromouracils (and 6-methyluracils) have been prepared. The structures of these compounds were confirmed by spectral (IR, UV/vis, ¹H NMR) and elemental analyses. Estimation of pharmacotherapeutic potential has been made for synthesized compounds on the basis of prediction of activity spectra for substances (PASS).     

An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method

A method is proposed for the estimation of absolute binding free energy of interaction between proteins and ligands. The linear interaction energy method is combined with atom‐bond electronegativity equalization method at σπ level Force field (fused into molecular mechanics) and generalized Born continuum model calculation of electrostatic solvation for the estimation of the absolute free energy of binding. The parameters of this method are calibrated by using a training set of 24 HIV‐1 protease–inhibitor complexes (PDB entry 1AAQ). A correlation coefficient of 0.93 was obtained with a root mean square deviation of 0.70 kcal mol^?1. This approach is further tested on seven inhibitor and protease complexes, and it provides small root mean square deviation between the calculated binding free energy and experimental binding free energy without reparametrization. By comparing the radii of gyration and the hydrogen bond distances between ligand and protein of three training model molecules, the consistent comparison result of binding free energy is obtained. It proves that this method of calculating the binding free energy with appropriate structural analysis can be applied to quickly assess new inhibitors of HIV‐1 proteases. To test whether the parameters of this method can apply to other drug targets, we have validated this method for the drug target cyclooxygenase‐2. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011