Synthesis and evaluation of bile acid amides of $$\alpha $$-cyanostilbenes as anticancer agents

A series of amino-substituted \(\alpha \)-cyanostilbene derivatives and their bile acid (cholic and deoxycholic acid) amides were designed and synthesized. A comparative study on the anticancer and antibacterial activity evaluation on the synthesized analogs was carried against the human osteosarcoma (HOS) cancer cell line, and two gram ?ve (E. coli and S. typhi) and two gram \(+\)ve (B. subtilis and S. aureus) bacterial strains. All the cholic acid \(\alpha \)-cyanostilbene amides showed an \(\hbox {IC}_{50}\) in the range 2–13 \(\upmu \hbox {M}\) against human osteosarcoma cells (HOS) with the most active analog (6g) possessing an \(\hbox {IC}_{50}\) of \(2\,\upmu \hbox {M}\). One of the amino-substituted \(\alpha \)-cyanostilbene, 4e, was found to possess an \(\hbox {IC}_{50}\) of \(3\,\upmu \hbox {M}\). An increase in the number of cells at the sub-\(\hbox {G}_{1}\) phase of the cell was observed in the in vitro cell cycle analysis of two most active compounds in the series (4e, 6g) suggesting a clear indication toward induction of apoptotic cascade. With respect to antibacterial screening, amino-substituted \(\alpha \)-cyanostilbenes were found to be more active than their corresponding bile acid amides. The synthesized compounds were also subjected to in silico study to predict their physiochemical properties and drug-likeness score.     

Photoreflectance spectroscopy of the chalcopyrite semiconductor <Emphasis Type="Bold">AgInS</Emphasis><Subscript>2</Subscript> for ordinary and extraordinary rays

Photoreflectance spectra have been measured on the chalcopyrite semiconductor silver indium disulfide (\(\hbox {AgInS}_{2}\)) for light polarization \({\varvec{E}}\) perpendicular (\({\varvec{E}} \bot {c}\)) and parallel to the c-axis (\({\varvec{E}} \vert \vert {c}\)) at temperature between 10 and 300 K. The measured photoreflectance spectra revealed distinct structures at 1.8–2.1 eV. The lowest bandgap energies \(E_{0A}\), \(E_{0B}\), and \(E_{0C}\) of \(\hbox {AgInS}_{2}\) show unusual temperature dependence at low temperatures (\(\le\)140 K). The \(E_{0\alpha }\) (\(\alpha =A, B, C\)) is found to increase with increasing temperature from 10 to \(\sim\)140 K and decreases with a further increase in temperature. This result has been successfully explained by taking into account the effects of thermal expansion and electron–phonon interaction. The spin–orbit and crystal-field splitting parameters of \(\hbox {AgInS}_{2}\) are determined to be \(\Delta _{{\mathrm{so}}}=38\) meV and \(\Delta _{{\mathrm{cr}}}=-168\) meV at T = 10 K, respectively, and are discussed from an aspect of the electronic energy band structure consequences. The temperature dependence of spin–orbit and crystal-field splitting parameters of \(\hbox {AgInS}_{2}\) was also presented.     

Tracking iron oxide nanoparticles in plant organs using magnetic measurements

Common bean plants were grown in soil and irrigated with water solutions containing different concentrations of \(\hbox{Fe}_3\hbox{O}_4\) nanoparticles (NPs) with a mean diameter close to 10 nm. No toxicity on plant growth has been detected as a consequence of Fe deficiency or excess in leaves. In order to track the \(\hbox{Fe}_3\hbox{O}_4\) NPs, magnetization measurements were performed in soils and in three different dried organs of the plants: roots, stems, and leaves. Some magnetic features of both temperature and magnetic field dependence of magnetization M(T, H) arising from \(\hbox{Fe}_3\hbox{O}_4\) NPs were identified in all the three organs of the plants. Based on the results of saturation magnetization \(M_\mathrm{s}\) at 300 K, the estimated number of \(\hbox{Fe}_3\hbox{O}_4\) NPs was found to increase from 2 to 3 times in leaves of common bean plants irrigated with solutions containing magnetic material. The combined results indicated that M(T, H) measurements, conducted in a wide range of temperature and applied magnetic fields up to 70 kOe, constitute a useful tool through which the uptake, translocation, and accumulation of magnetic nanoparticles by plant organs may be monitored and tracked.     

X-ray spectra and valence states of cations in nanostructured half-doped $$\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}$$ manganite

Soft X-ray absorption (XAS) and emission (XES) spectroscopies were applied to determine valence states of manganese ions in nanostructured powder of half-doped \(\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}\) manganite obtained by milling in a ball mill. XAS spectra were measured both in surface-sensitivity total electron-yield and in bulk-sensitivity total fluorescence-yield modes. O K\(_{\upalpha }\) XES and O 1s XAS spectra characterized the occupied and unoccupied partial O 2p densities of states are compared with band-structure calculations made using the TB-LMTO-ASA codes. Experimental Mn 2p, Ca 2p, and La 3\(d\) XAS spectra are compared with results of crystal field atomic multiplet calculations. For the nanostructured system of \(\hbox {La}_{0.5}\hbox {Ca}_{0.5}\hbox {MnO}_{3}\), concentrations of Mn\(^{4+}\) ions are found to be increased with increasing the time of milling.     

The envelope travelling wave solutions to the Gerdjikov–Ivanov model

Valence universal multireference coupled cluster (VUMRCC) method via eigenvalue independent partitioning has been applied to estimate the effect of three-body transformed Hamiltonian (\(\widetilde{{H}}_3\)) on ionisation potentials through full connected triple excitations \(S_{3}^{(1,0) }\). \(\widetilde{H}_3 \) is constructed using CCSDT1-A model of Bartlett et al for the ground-state calculation. Contribution of transformed Hamiltonian through full connected triples \(\overline{\widetilde{H}_3 S_3^{\left( {1,0} \right) }}\) involves huge amount of computational operations that is time-consuming. Investigation on \(\hbox {Cl}_{2}\) and \(\hbox {F}_{2}\) molecules using cc-pVDZ and cc-pVTZ basis sets shows that the above effect varies from 0.001 eV to around 0.5 eV, suggesting that inclusion of \(\overline{\widetilde{H} _3 S_3^{\left( {1,0} \right) } }\) is essential for highly accurate calculations.     

Holography of massive M2-brane theory: non-linear extension

We investigate the gauge/gravity duality between the \(\mathcal{N} = 6\) mass-deformed ABJM theory with \(\hbox {U}_k(N)\times \hbox {U}_{-k}(N)\) gauge symmetry and the 11-dimensional supergravity on LLM geometries with SO(2,1)\(\times \)SO(4)/\({\mathbb {Z}}_k\) \(\times \)SO(4)/\({\mathbb {Z}}_k\) isometry, in terms of a KK holography, which involves quadratic order field redefinitions. We establish the quadratic order KK mappings for various gauge invariant fields in order to obtain the canonical 4-dimensional gravity equations of motion and to reduce the LLM solutions to an asymptotically AdS\(_4\) gravity solutions. The non-linearity of the KK maps indicates that we can observe the true purpose of the non-linear KK holography of the LLM solutions. We read the vacuum expectation value of conformal dimension two operator from the asymptotically AdS\(_4\) gravity solutions. For the LLM solutions which are represented by square-shaped Young diagrams, we compare the vacuum expectation value obtained from the holographic procedure with the result obtained from the field theory, which is given by \(\langle \mathcal{O}^{(\Delta =2)}\rangle =\sqrt{k}N^{\frac{3}{2}}f_{(\Delta =2)}+\mathcal{O}(N)\), where \(f_{\Delta }\) is independent of N. Based on this result, we examine the gauge/gravity duality in the large N limit and finite k. We also show that the vacuum expectation values of the massive KK graviton modes are vanishing as expected by the supersymmetry.     

Conventional and microwave-assisted synthesis of new indole-tethered benzimidazole-based 1,2,3-triazoles and evaluation of their antimycobacterial,antioxidant and antimicrobial activities

A new series of triheterocycles containing indole–benzimidazole-based 1,2,3-triazole hybrids have been synthesized in good yields via a microwave-assisted click reaction. All the compounds were characterized by IR, \(^{1}\hbox {H}\) NMR, \(^{13}\hbox {C}\) NMR and mass spectroscopy and were evaluated for their in vitro antitubercular activity against the Mycobacterium tuberculosis H37Rv strain. Compounds 4b, 4h and 4i displayed highly potent antitubercular activity with MIC 3.125–6.25 \(\upmu \hbox {g}/\hbox {mL}\). The antioxidant potential was evaluated using 2,2-diphenyl-1-picryl hydrazine and \(\hbox {H}_{2}\hbox {O}_{2}\) radical scavenging activity, and compounds 4e,4f and 4g showed excellent radical scavenging activity with \(\hbox {IC}_{50}\) values in the range of 08.50–10.05 \(\upmu \hbox {g}/\hbox {mL}\). Furthermore, the compounds were evaluated for antimicrobial activity against numerous bacterial and fungal strains, and compounds 4b, 4c and 4h were found to be the most promising potential antimicrobial molecules with MIC 3.125–6.25 \(\upmu \hbox {g}/\hbox {mL}\).     

One-dimensional backreacting holographic <Emphasis Type="Italic">p</Emphasis>-wave superconductors

We analytically and numerically study the properties of one-dimensional holographic p-wave superconductors in the presence of backreaction. We employ the Sturm–Liouville eigenvalue problem for the analytical calculation and the shooting method for the numerical investigations. We apply the \(\hbox {AdS}_{{3}}\)/\(\hbox {CFT}_{{2}}\) correspondence and determine the relation between the critical temperature \(T_{c}\) and the chemical potential \(\mu \) for different values of the mass m of a charged spin-1 field \(\rho _{\mu }\) and backreacting parameters. We observe that the data of both analytical and numerical studies are in good agreement. We find that increasing the backreaction and the mass parameter causes the greater values for \({T_{c}}/{\mu }\). Thus, it makes the condensation harder to form. In addition, the analytical and numerical approaches show that the value of the critical exponent \( \beta \) is 1 / 2, which is the same as in the mean field theory. Moreover, both methods confirm the existence of a second order phase transition.     

DFT study of optical properties of MoS<Subscript>2</Subscript> and WS<Subscript>2</Subscript> compared to spectroscopic results on liquid phase exfoliated nanoflakes

We calculate the dielectric function within the framework of the random-phase approximation (RPA) based on DFT ground-state calculations, starting from eigenvectors and eigenvalues. The final goal of our theoretical work is a comparison to corresponding experimental data. We compare our computational results with optical measurements on \(\hbox {MoS}_2\) and \(\hbox {WS}_2\) nanoflakes. \(\hbox {MoS}_2\) and \(\hbox {WS}_2\) were exfoliated by ultrasonic treatment in high-boiling point organic solvent and characterized using UV–VIS spectrophotometry. We find that DFT-RPA yields a good, computationally inexpensive first approximation of the imaginary part of the dielectric function, although excitonic effects require more complex code and extra computing power.     

Excited state mass spectra of doubly heavy $$\Xi $$ baryons

In this paper, the mass spectra are obtained for doubly heavy \(\Xi \) baryons, namely, \(\Xi _{cc}^{+}\), \(\Xi _{cc}^{++}\), \(\Xi _{bb}^{-}\), \(\Xi _{bb}^{0}\), \(\Xi _{bc}^{0}\) and \(\Xi _{bc}^{+}\). These baryons consist of two heavy quarks (cc, bb, and bc) with a light (d or u) quark. The ground, radial, and orbital states are calculated in the framework of the hypercentral constituent quark model with Coulomb plus linear potential. Our results are also compared with other predictions, thus, the average possible range of excited states masses of these \(\Xi \) baryons can be determined. The study of the Regge trajectories is performed in (n, \(M^{2}\)) and (J, \(M^{2}\)) planes and their slopes and intercepts are also determined. Lastly, the ground state magnetic moments of these doubly heavy baryons are also calculated.     

On quantum analogue of dynamical stabilisation of inverted harmonic oscillator by time periodical uniform field

Quantum analogue of stabilised forced oscillations around an unstable equilibrium position is explored by solving the non-stationary Schrödinger equation (NSE) of the inverted harmonic oscillator (IHO) driven periodically by spatial uniform field of frequency \(\Omega \), amplitude \(F_{0}\) and phase \(\phi \), i.e. the system with the Hamiltonian of \(\hat{{H}}=(\hat{{p}}^{2}/2m)-(m\omega ^{2}x^{2}/2)-F_0 x\sin \) \(\left( {\Omega t+\phi } \right) \). The NSE has been solved both analytically and numerically by Maple 15 in dimensionless variables \(\xi = x\sqrt{m\omega /\hbar }\hbox {, }f_0 =F_0 /\omega \sqrt{\hbar m\omega }\) and \(\tau =\omega t\). The initial condition (IC) has been specified by the wave function (w.f.) of a generalised Gaussian type which suits well the corresponding quantum IC operator. The solution obtained demonstrates the non-monotonous behaviour of the coordinate spreading \(\sigma \left( \tau \right) \hbox { =}\sqrt{\big ( {\overline{\Delta \xi ^{2}\big ( \tau \big )} } \big )}\) which decreases first from quite macroscopic values of \(\sigma _{0} =2^{12,\ldots ,25}\) to minimal one of \(\sim \!(1/\sqrt{2})\) at times \(\tau <\tau _0 =0.125\ln \!\left( {16\sigma _0^4 +1} \right) \) and then grows back unlimitedly. For certain phases \(\phi \) depending on the \(\Omega /\omega \) ratio and \(n=\log _2\!\sigma _0 \), the mass centre of the packet \(\xi _{\mathrm {av}}( \tau )= \overline{\hat{{x}}(\tau )} \cdot \sqrt{m\omega /\hbar }\) delays approximately two natural ‘periods’ \(\sim \!(4\pi /\omega )\) in the area of the stationary point and then escapes to ‘\(+\)’ or ‘?’ infinity in a bifurcating way.  For ‘resonant’ \(\Omega =\omega \), the bifurcation phases \(\phi \) fit well with the regression formula of Fermi–Dirac type of argument n with their asymptotic \(\phi ( {\Omega ,n\rightarrow \infty } )\) obeying the classical formula \(\phi _{\mathrm {cl}} ( \Omega )=-\hbox {arctg} \, \Omega \) for initial energy \(E = 0\) in the wide range of \(\Omega =2^{-4},...,2^{7}\).     

Synthesis,in vitro $$\alpha $$-glucosidase inhibitory activity,and in silico study of ( E)-thiosemicarbazones and ( E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives

This study is focused on the identification of thiazole-based inhibitors for the \(\alpha \)-glucosidase enzyme. For that purpose, (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives were synthesized in two steps and characterized by various spectroscopic techniques. All derivatives and intermediates were evaluated for their in vitro \(\alpha \)-glucosidase inhibitory activity. Thiosemicarbazones 20 and 35, and cyclized thiazole derivatives 2, 5–11, 13, 15, 21–24, 27–31, and 36–37 showed significant inhibitory potential in the range of \(\hbox {IC}_{50}=6.2\pm 0.19\)–\(43.6\pm 0.23~\upmu \hbox {M}\) as compared to standard acarbose (\(\hbox {IC}_{50}=37.7\pm 0.19~\upmu \hbox {M}\)). A molecular modeling study was carried out to understand the binding interactions of compounds with the active site of enzyme.     

Synthesis and three-dimensional quantitative structure-activity relationship study of quinazoline derivatives containing a 1,3,4-oxadiazole moiety as efficient inhibitors against <Emphasis Type="BoldItalic">Xanthomonas axonopodis pv. citri</Emphasis>

A series of quinazoline derivatives containing a 1,3,4-oxadiazole moiety were synthesized and evaluated for their antibacterial activities against Xanthomonas axonopodis pv. citri (Xac) and Ralstonia solanacearum (Rs). Antibacterial bioassays indicated that most of target compounds exhibited significant antibacterial activities against Xac and Rs in vitro. Strikingly, compounds 6d–6i, 6m–6r and 6u–6x showed antibacterial activity against Xac, with \(\hbox {EC}_{50}\) values ranging from 14.42 to 38.91 \(\upmu \)g/mL, which are better than that of bismerthiazol (39.86 \(\upmu \)g/mL). Based on the antibacterial activity against Xac, comparative molecular filed analysis and comparative molecular similarity index analysis models were generated to investigate the structure-activity relationship of title compounds against Xac. The analytical results indicated that the above models exhibited good predictive accuracy and could be used as practical tools for guiding the design and synthesis of more potent quinazoline derivatives containing a 1,3,4-oxadiazole moiety.     

Translation Invariant Extensions of Finite Volume Measures

We investigate the following questions: Given a measure \(\mu _\Lambda \) on configurations on a subset \(\Lambda \) of a lattice \(\mathbb {L}\), where a configuration is an element of \(\Omega ^\Lambda \) for some fixed set \(\Omega \), does there exist a measure \(\mu \) on configurations on all of \(\mathbb {L}\), invariant under some specified symmetry group of \(\mathbb {L}\), such that \(\mu _\Lambda \) is its marginal on configurations on \(\Lambda \)? When the answer is yes, what are the properties, e.g., the entropies, of such measures? Our primary focus is the case in which \(\mathbb {L}=\mathbb {Z}^d\) and the symmetries are the translations. For the case in which \(\Lambda \) is an interval in \(\mathbb {Z}\) we give a simple necessary and sufficient condition, local translation invariance (LTI), for extendibility. For LTI measures we construct extensions having maximal entropy, which we show are Gibbs measures; this construction extends to the case in which \(\mathbb {L}\) is the Bethe lattice. On \(\mathbb {Z}\) we also consider extensions supported on periodic configurations, which are analyzed using de Bruijn graphs and which include the extensions with minimal entropy. When \(\Lambda \subset \mathbb {Z}\) is not an interval, or when \(\Lambda \subset \mathbb {Z}^d\) with \(d>1\), the LTI condition is necessary but not sufficient for extendibility. For \(\mathbb {Z}^d\) with \(d>1\), extendibility is in some sense undecidable.     

Summability of Connected Correlation Functions of Coupled Lattice Fields

We consider two nonindependent random fields \(\psi \) and \(\phi \) defined on a countable set Z. For instance, \(Z=\mathbb {Z}^d\) or \(Z=\mathbb {Z}^d\times I\), where I denotes a finite set of possible “internal degrees of freedom” such as spin. We prove that, if the cumulants of \(\psi \) and \(\phi \) enjoy a certain decay property, then all joint cumulants between \(\psi \) and \(\phi \) are \(\ell _2\)-summable in the precise sense described in the text. The decay assumption for the cumulants of \(\psi \) and \(\phi \) is a restricted \( \ell _1\) summability condition called \(\ell _1\)-clustering property. One immediate application of the results is given by a stochastic process \(\psi _t(x)\) whose state is \(\ell _1\)-clustering at any time t: then the above estimates can be applied with \(\psi =\psi _t\) and \(\phi =\psi _0\) and we obtain uniform in t estimates for the summability of time-correlations of the field. The above clustering assumption is obviously satisfied by any \(\ell _1\)-clustering stationary state of the process, and our original motivation for the control of the summability of time-correlations comes from a quest for a rigorous control of the Green–Kubo correlation function in such a system. A key role in the proof is played by the properties of non-Gaussian Wick polynomials and their connection to cumulants     

Study of the weak annihilation contributions in charmless $$\varvec{B_s\rightarrow VV}$$ decays

In this paper, in order to probe the spectator-scattering and weak annihilation contributions in charmless \(B_s\rightarrow VV\) (where V stands for a light vector meson) decays, we perform the \(\chi ^2\)-analyses for the endpoint parameters within the QCD factorization framework, under the constraints from the measured \(\bar{B}_{s}\rightarrow \) \(\rho ^0\phi \), \(\phi K^{*0}\), \(\phi \phi \) and \(K^{*0}\bar{K}^{*0}\) decays. The fitted results indicate that the endpoint parameters in the factorizable and nonfactorizable annihilation topologies are non-universal, which is also favored by the charmless \(B\rightarrow PP\) and PV (where P stands for a light pseudo-scalar meson) decays observed in previous work. Moreover, the abnormal polarization fractions \(f_{L,\bot }(\bar{B}_{s}\rightarrow K^{*0}\bar{K}^{*0})=(20.1\pm 7.0)\%,(58.4\pm 8.5)\%\) measured by the LHCb collaboration can be reconciled through the weak annihilation corrections. However, the branching ratio of \(\bar{B}_{s}\rightarrow \phi K^{*0}\) decay exhibits a tension between the data and theoretical result, which dominates the contributions to \(\chi _\mathrm{min}^2\) in the fits. Using the fitted endpoint parameters, we update the theoretical results for the charmless \(B_s\rightarrow VV\) decays, which will be further tested by the LHCb and Belle-II experiments in the near future.     

Ionic liquid-functionalized magnetic nanostructures as an efficient catalyst for the synthesis of 6H-chromeno[4,3-b]quinolin-6-ones

A novel imidazole ionic liquid (IL)-functionalized \(\hbox {silica}@\gamma \)-\(\hbox {Fe}_{2}\hbox {O}_{3}\) (\(\hbox {IL-SiO}_{2}@\hbox {MNP}\)) is prepared by the functionalization of \(\hbox {SiO}_{2}@\hbox {MNP}\) by 1-butyl-3-(3-trimethoxypropyl)-1H-imidazol-3-ium chloride as the IL moiety. The catalyst is characterized by transmission electron microscopy, scanning electron microscope, vibrating sample magnetometer, dynamic light scattering and Fourier transform infrared spectroscopy. \(\hbox {IL-SiO}_{2}@\hbox {MNP}\) showed good activity in the synthesis of 6H-chromeno[4,3-b]quinolin-6-one derivatives via multicomponent reaction of 4-hydroxycoumarin, anilines and benzaldehydes. The nanocatalyst is magnetically separable and easily recoverable and showed successful activity up to 10 runs.     

Ring-closing metathesis as key step in the synthesis of Luffarin I, 16-<Emphasis Type="Italic">epi</Emphasis>-Luffarin I and Luffarin A

Natural sesterterpenolides, luffarin I and luffarin A, from Luffariella geometrica have been synthesized, and this is the first reported synthesis of luffarin A. The Yamaguchi esterification of the nor-diterpenic fragment, obtained from 2.8–15 \(\upmu \)M, with the appropriate furane alcohols yielded the necessary diene intermediates for the synthesis of the target molecules. The key strategic step in this synthesis was the ring-closing metathesis (RCM) reaction of the diene intermediates. This strategy allowed for the synthesis of 16-epi-luffarin I and analogues for structure–activity relationship (SAR) studies. The most active compound exhibited antiproliferative activity against a panel of six human solid tumour cell lines with \(\hbox {GI}_{50}\) values in the range 2.8–15 M.     

A Chiang-type lagrangian in $$\mathbb {CP}^2$$

We analyse a monotone lagrangian in \(\mathbb {CP}^2\) that is hamiltonian isotopic to the standard lagrangian \(\mathbb {RP}^2\), yet exhibits a distinguishing behaviour under reduction by one of the toric circle actions, namely it intersects transversally the reduction level set and it projects one-to-one onto a great circle in \(\mathbb {CP}^1\). This lagrangian thus provides an example of embedded composition fitting work of Wehrheim–Woodward and Weinstein.     

Synthesis and preliminary biological evaluations of (+)-isocampholenic acid-derived amides

The synthesis of two novel (+)-isocampholenic acid-derived amines has been realized starting from commercially available (1S)-(+)-10-camphorsulfonic acid. The novel amines as well as (+)-isocampholenic acid have been used as building blocks in the construction of a library of amides using various aliphatic, aromatic, and amino acid-derived coupling partners using BPC and CDI as activating agents. Amide derivatives have been assayed against several enzymes that hold potential for the development of new drugs to battle bacterial infections and Alzheimer’s disease. Compounds 20c and 20e showed promising selective sub-micromolar inhibition of human butyrylcholinesterase \((h\hbox {BChE})\) (\(\hbox {IC}_{50}\) values \(0.80\,\pm 0.05\) and \(0.25\,\pm 0.02\,{\upmu }\hbox {M}\), respectively).