Toxicity prediction of anti tuberculosis active molecules

Abstract
The aim of the work was to understand the toxicity, physically significant descriptors and pharmaceutically relevant properties of some imidazoles obtained from the open sources that may found to be active against tuberculosis. At present five azoles were modeled for the prediction and calculation of descriptors that were carried out by means of computational approach [1].
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Photonic Crystal Architecture for Room Temperature Equilibrium Bose-Einstein Condensation of Exciton-Polaritons

We describe photonic crystal microcavities with very strong light-matter interaction to realize room-temperature, equilibrium, exciton-polariton Bose-Einstein condensation (BEC). This is achieved through a careful balance between strong light-trapping in a photonic band gap (PBG) and large exciton density enabled by a multiple quantum-well (QW) structure with moderate dielectric constant. This enables the formation of long-lived, dense 10~$\mu$m - 1~cm scale cloud of exciton-polaritons with vacuum Rabi splitting (VRS) that is roughly 7\% of the bare exciton recombination energy. We introduce a woodpile photonic crystal made of Cd$_{0.6}$Mg$_{0.4}$Te with a 3D PBG of 9.2\% (gap to central frequency ratio) that strongly focuses a planar guided optical field on CdTe QWs in the cavity. For 3~nm QWs with 5~nm barrier width the exciton-photon coupling can be as large as \hbar\Ome=55~meV (i.e., vacuum Rabi splitting 2\hbar\Ome=110~meV). The exciton recombination energy of 1.65~eV corresponds to an optical wavelength of 750~nm. For $N=$106 QWs embedded in the cavity the collective exciton-photon coupling per QW, \hbar\Ome/\sqrt{N}=5.4~meV, is much larger than state-of-the-art value of 3.3~meV, for CdTe Fabry-P\'erot microcavity. The maximum BEC temperature is limited by the depth of the dispersion minimum for the lower polariton branch, over which the polariton has a small effective mass $\sim 10^{-5}m_0$ where $m_0$ is the electron mass in vacuum. By detuning the bare exciton recombination energy above the planar guided optical mode, a larger dispersion depth is achieved, enabling room-temperature BEC