Quinazoline Derivatives Designed as Efflux Pump Inhibitors: Molecular Modeling and Spectroscopic Studies

Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs. In silico approach investigates the pharmacodynamic and pharmacokinetic profile of BG1189 and BG1190 quinazolines. Molecular docking and predicted ADMET features suggest that BG1189 and BG1190 may represent attractive candidates as antimicrobial drugs. UV-Vis absorption spectroscopy was employed to study the time stability of quinazoline solutions in water or in dimethyl sulfoxide (DMSO), in constant environmental conditions, and to determine the influence of usual storage temperature, normal room lighting and laser radiation (photostability) on samples stability. The effects of irradiation on BG1189 and BG1190 molecules were also assessed through Fourier-transform infrared (FTIR) spectroscopy. FTIR spectra showed that laser radiation breaks some chemical bonds affecting the substituents and the quinazoline radical of the compounds.     

Out of Equilibrium Correlations in the XY Chain

We study the transversal spin–spin correlations in the non-equilibrium steady state of the XY chain constructed by coupling a finite cutout of the chain to the two infinite parts to its left and right acting as thermal reservoirs at different temperatures. We prove that the spatial decay of these correlations is at least exponentially fast.     

Supramolecular chemistry

The article discusses molecular recognition and overviews the key concepts -storage and retrieval of chemical information by molecular structures, supramolecular reagents and catalysts, molecular transport, semiochemistry and self assembly. The prospects of controlling supramolecular architecture through engineered molecular recognition and design of ‘programmed systems’ controlled by molecular information are also discussed.     

Cosmological models in the scalar-tetradic theory B

We present two methods for solving the cosmological equations of the scalar-tetradic theory B [19] when a Friedmann-Robertson-Walker (FRW) geometry is assumed. Among the many solutions found there are several physically meaningful ones including inflationary universe solutions.     

Study of the reactione + e −→K + K − in the energy range1350 \leqq \sqrt s \leqq 2400 MeV

Thee ⁺ e ^?→K ⁺ K ^? cross section has been measured from about 750 events in the energy interval \(1350 \leqq \sqrt s \leqq 2400 MeV\) with the DM2 detector at DCI. TheK ^± form factor |F _F ^±| cannot be explained by the ρ, ω, ? and ρ′(1600). An additional resonant amplitude at 1650 MeV has to be added as suggested by a previous experiment.     

On the origin of additional peaks in the photoelectron spectra of yttrium

Ultraviolet Photoemission analysis of yttrium metal reveals well defined features far below the conduction band. In order to elucidate their origin, we have used X-ray/Ultra violet photoelectron spectroscopy together with inverse photoemission. The comparison of the spectra of clean yttrium and of H exposed yttrium suggests that these structures are most probably due to hydrogen bands, hydrogen being either in a stable surface hydride form or as subsurface H.     

Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole

Summary The electrostatic interaction energy between methanol and the dyad water-imidazole has been computed numerically at three levels of approximation from 3D grids of the charge density of one partner and the electrostatic potential of the other. The minimum positions and energy values thus obtained compare well with those calculated analytically. The numerical procedure is especially interesting for the prediction of the stable conformers.