Biology-oriented drug synthesis (BIODS), in vitro urease inhibitory activity,and in silico studies on ibuprofen derivatives

Molecular Diversity - Novel ibuprofen derivatives 1–19 including ibuprofen hydrazide 1, and substituted thiourea derivatives 2–19 were synthesized and characterized by EI-MS, FAB-MS,...     

Polyethylene glycol (PEG-400) promoted one-pot,five-component synthesis of (E)-ethyl2-(2-((E)-2-(1-(4-methyl-2-(phenylamino)thiazol-5yl)ethylidene)hydrazinyl)-4-oxothiazol-5(4H)-ylidene)acetates

Molecular Diversity - A facile, inexpensive and eco-friendly synthesis of functionalised...     

Analysis of Angular $$\boldsymbol{t{-}\gamma}$$ Correlations in the Reaction $${}^{\boldsymbol{27}}$$ Al $$\boldsymbol{(\alpha,t)^{28}}$$ Si(2 $${}^{\boldsymbol{+}}$$ )

Physics of Atomic Nuclei - Angular $$t$$ – $$\gamma$$ correlations measured earlier in the reaction $${}^{27}$$ Al $$(\alpha,t)^{28}$$ Si(2 $${}^{+}$$ ) occurring at $$E_{\alpha}=30.3$$ MeV...     

Rapid Communication: $$\Delta v=2$$ seniority changing transitions in yrast $$3^-$$3- states and $$B(\textit{E}3)$$B(E3) systematics of Sn isotopes

Using the transfer matrix method, the effect of temperature on one-dimensional (1D) nanostructure photonic crystal with coupled defects has been investigated. One of the layers of this structure is silver. The complex refractive index of silver is dependent on temperature and wavelength. This structure is tunable with temperature and incident angle. It is found that the number of defect modes is equal to the number of coupled defects in all incident angles for both polarizations. Also by increasing the temperature, due to dissipation, the wavelength of the defect modes increases and the height of the defect modes decreases. The wavelengths of defect modes depend linearly on temperature for both polarizations in all incident angles.     

4-[(E)-2-(3, 4-二甲氧基苯基)乙烯基]苯氧基乙酸乙酯的合成及其NMR研究

以对硝基甲苯、3, 4-二甲氧基苯甲醛为起始原料,经过缩合,还原,重氮化水解,亲核取代反应,最终合成了新的化合物4-[(E)-2-(3, 4-二甲氧基苯基)乙烯基]苯氧基乙酸乙酯,用¹H 和¹³C NMR及多种二维核磁共振谱确定了该化合物的结构,完成了¹H 和¹³C NMR的归属,给出了分子中各氢,碳原子的准确化学位移.     

Synthesis,crystal structure and antimicrobial activity of 2-((2-(4-(1H-1,2,4-triazol-1-yl)phenyl)quinazolin-4-yl)oxy)-N-phenylacetamide derivatives against phytopathogens

Molecular Diversity - A total of eighteen 2-((2-(4-(1H-1,2,4-triazol-1-yl)phenyl)quinazolin-4-yl)oxy)-N-phenylacetamide derivatives were designed and synthesized, via hybrid pharmacophore approach....     

Probing neutrino and Higgs sectors in $$\text{ SU(2) }_1 \times \text{ SU(2) }_2 \times \text{ U(1) }_Y $$ model with lepton-flavor non-universality

The neutrino and Higgs sectors in the \(\text{ SU(2) }_1 \times \text{ SU(2) }_2 \times \text{ U(1) }_Y \) model with lepton-flavor non-universality are discussed. We show that active neutrinos can get Majorana masses from radiative corrections, after adding only new singly charged Higgs bosons. The mechanism for the generation of neutrino masses is the same as in the Zee models. This also gives a hint to solving the dark matter problem based on similar ways discussed recently in many radiative neutrino mass models with dark matter. Except the active neutrinos, the appearance of singly charged Higgs bosons and dark matter does not affect significantly the physical spectrum of all particles in the original model. We indicate this point by investigating the Higgs sector in both cases before and after singly charged scalars are added into it. Many interesting properties of physical Higgs bosons, which were not shown previously, are explored. In particular, the mass matrices of charged and CP-odd Higgs fields are proportional to the coefficient of triple Higgs coupling \(\mu \). The mass eigenstates and eigenvalues in the CP-even Higgs sector are also presented. All couplings of the SM-like Higgs boson to normal fermions and gauge bosons are different from the SM predictions by a factor \(c_h\), which must satisfy the recent global fit of experimental data, namely \(0.995<|c_h|<1\). We have analyzed a more general diagonalization of gauge boson mass matrices, then we show that the ratio of the tangents of the W–\(W'\) and Z–\(Z'\) mixing angles is exactly the cosine of the Weinberg angle, implying that number of parameters is reduced by 1. Signals of new physics from decays of new heavy fermions and Higgs bosons at LHC and constraints of their masses are also discussed.     

Synthesis,experimental and theoretical analysis,and antiproliferative activity of 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate

In this study 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) has been synthesized and characterized experimentally (FTIR, NMR). Theoretically, physical, electronic and vibrational properties of MPAEMA molecule have been investigated using density functional theory (DFT) calculations at B3LYP/6-311++G(d,p) basis set. Bond distance, FTIR spectrum, NMR spectra and vibrational frequencies have been carried out. The calculated FTIR and NMR spectra of the headline molecule from the DFT have been compared with the measured ones, and good results have been obtained. UV spectrum characteristics and the electronic properties, like frontier orbitals, and band gap energy of MPAEMA have also been recorded by time-dependent (TD-DFT) method based on optimized structure with different solvent. The experimental results have been compared with theoretical values. Both experimental and theoretical methods have shown that the compound has successfully been synthesized. Cytotoxicity of MPAEMA has been investigated by XTT cell proliferation assay. IC50 values of MPAEMA have been identified as 1.8 mM on HeLa cell line.     

Design,synthesis, in silico and biological evaluation of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazine carboxamides

A series of novel 2-(4-(4-substituted piperazin-1-yl)benzylidene)hydrazinecarboxamide derivatives has been successfully designed and synthesized to evaluate their potential as carbonic anhydrase (CA) inhibitors. The inhibitory potential of synthesized compounds against human CAI and CAII was evaluated. Compounds 3a–n exhibited \(\hbox {IC}_{50}\) values between \(1.89{-}415.1\,\upmu \hbox {M}\) against CAI and \(0.62{-}66.9\,\upmu \hbox {M}\) against CAII. Compound 3g was the most active inhibitor, with an \(\hbox {IC}_{50}\) value of \(0.62\,\upmu \hbox {M}\) against CAII. Molecular docking studies of compound 3g with CAII showed this compound fits nicely in the active site of CAII and it interacts with the zinc ion (\(\hbox {Zn}^{2+}\)) along with three histidine residues in the active site. Molecular dynamics simulation studies of compound 3g complexed with CAII also showed essential interactions which were maintained up to 40 ns of simulation. In vivo sub-acute toxicity study using 3g (300 mg/kg) was found non-toxic in adult Wistar rats.     

Structure of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole by combined X-Ray crystallographic and molecular modelling studies

A single crystal of 2-(2-(anthracen-9-ylmethylene)hydrazinyl)-4-(3-methyl-3-phenylcyclobutyl)thiazole (C₂₉H₂₅N₃S) containing anthracene, thiazole and cyclobutane rings has been synthesised. The synthesised crystal structure was characterised using IR, ¹H-NMR and ¹³C-NMR spectroscopic and X-Ray analysis techniques. In the crystal, neighbouring molecules formed chains along [110] by interconnecting with N–H···N hydrogen bonding and π–π interactions. The geometrical parameters of the title compound were optimised by Gaussian 09 software in the gas phase and Quantum-Espresso software under Periodic Boundary Conditions (PBC) in the solid phase. Theoretically, IR, NMR spectra, Mulliken, NPA and AIM atomic charges, Hirshfeld surface and frontier molecular orbitals (FMOs) of the title compound were examined. Using the Hirshfeld surface and two-dimensional (2D) fingerprint graphics, the presence of intermolecular interactions in the crystal packing were analysed. The energies of these interactions and their distribution on the crystal structure were shown graphically. In general, it was seen that theoretical calculations were consistent with X-Ray results.     

Simultaneous Investigation of the Nuclear Reactions $${}^{11}$$ B $$\boldsymbol{(p,3\alpha)}$$ and $${}^{11}$$ B $$\boldsymbol{(p,n)^{11}}$$ C as a New Tool for Determining the Absolute Yield of Alpha Particles in Picosecond Plasmas

Physics of Atomic Nuclei - The results of experimental investigations devoted to initiating the promising nuclear fusion reaction $${}^{11}$$ B $$(p,3\alpha)$$ in picosecond laser plasmas at a...     

Peculiarity of the $${}^{{12}}$$ C(0 $${{}^{+}}$$ ) and $${}^{{12}}$$ C(2 $${{}^{+}}$$ ) Energy Spectrum in a 3 $$\alpha$$ Model

Physics of Atomic Nuclei - Lowest energy spectrum of the $${}^{12}$$ C nucleus is analyzed in the 3 $$\alpha$$ -cluster model with a deep $$\alpha\alpha$$ potential of Buck, Friedrich and Wheatley...     

Investigation of the Yield of the Nuclear Reaction $${}^{{11}}$$ B( $${p,3\alpha}$$ ) Initiated by Powerful Picosecond Laser Radiation

Physics of Atomic Nuclei - The results obtained by experimentally and theoretically studying the yield of the promising nuclear-fusion reaction $${}^{11}$$ B( $$p,3\alpha$$ ) initiated by powerful...     

Gauge theory in deformed $$ \mathcal{N} $$ = (1, 1) superspace

We review the non-anticommutative Q-deformations of = (1, 1) supersymmetric theories in four-dimensional Euclidean harmonic superspace. These deformations preserve chirality and harmonic Grassmann analyticity. The associated field theories arise as a low-energy limit of string theory in specific backgrounds and generalize the Moyal-deformed supersymmetric field theories. A characteristic feature of the Q-deformed theories is the half-breaking of supersymmetry in the chiral sector of the Euclidean superspace. Our main focus is on the chiral singlet Q-deformation, which is distinguished by preserving the SO(4) ∼ Spin(4) “Lorentz” symmetry and the SU(2) R-symmetry. We present the superfield and component structures of the deformed = (1, 0) supersymmetric gauge theory as well as of hypermultiplets coupled to a gauge superfield: invariant actions, deformed transformation rules, and so on. We discuss quantum aspects of these models and prove their renormalizability in the Abelian case. For the charged hypermultiplet in an Abelian gauge superfield background we construct the deformed holomorphic effective action. The text was submitted by the authors in English.     

Synthesis,spectroscopic properties and DFT study of (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate

The Schiff base (E)-1-[(3-(trifluoromethyl)phenylimino)methyl]naphthalen-2-olate was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 3-trifluoromethylaniline. The title compound has been characterized by FT-IR, UV-vis and X-ray single-crystal techniques. The present X-ray investigation shows that the compound exists in the zwitterionic form. Molecular geometry of the compound in the ground state have been calculated using the density functional method (DFT) with 6-31G(d,p) basis set and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structural parameters. By using TD-DFT method electronic absorption spectra of the compound have been predicted and a good agreement with the TD-DFT method and experimental one is determined. In addition DFT calculations of the compound, molecular electrostatic potential (MEP), frontier molecular orbital analysis (HOMO-LUMO) and non-linear optical (NLO) properties were performed at B3LYP/6-31G(d,p).     

2-羟基-1-萘醛缩对氨基水杨酸希夫碱的合成、表征及性质

合成2-羟基-1-萘醛对氨基水杨酸新型水杨酸类希夫碱(HL),通过紫外吸收法、红外光谱法、元素分析法、高分辨质谱对其进行结构表征.利用荧光光谱法,采用Stern-Volmer方程、双对数回归曲线模型处理数据,得出不同温度下HL与牛血清白蛋白(BSA)的结合常数、结合位点数和相关热力学参数,所得热力学数据表明HL与BSA结合方式主要为疏水作用.     

Study of Inelastic $$\boldsymbol{A}$$ ( $$\boldsymbol{p,p^{\prime}}$$ ) $$\boldsymbol{X}$$ Reaction with $${}^{\mathbf{9}}$$ Be and $${}^{\mathbf{90}}$$ Zr Nuclei at 1 GeV

Physics of Atomic Nuclei - The secondary proton polarization and differential cross sections of the ( $$p,p^{\prime}$$ ) inelastic reaction on nuclei $${}^{9}$$ Be and $${}^{90}$$ Zr at the initial...     

Coupled channels dynamics in the generation of the $$\Omega (2012)$$ resonance

We look into the newly observed \(\Omega (2012)\) state from the molecular perspective in which the resonance is generated from the \(\bar{K} \Xi ^*\), \(\eta \Omega \) and \(\bar{K} \Xi \) channels. We find that this picture provides a natural explanation of the properties of the \(\Omega (2012)\) state. We stress that the molecular nature of the resonance is revealed with a large coupling of the \(\Omega (2012)\) to the \(\bar{K} \Xi ^*\) channel, that can be observed in the \(\Omega (2012) \rightarrow \bar{K} \pi \Xi \) decay which is incorporated automatically in our chiral unitary approach via the use of the spectral function of \(\Xi ^*\) in the evaluation of the \(\bar{K} \Xi ^*\) loop function.