Vibrational analysis of 1-methyl-pyridinium-2-aldoxime and 1-methyl-pyridinium-4-aldoxime cations

Pyrimidinium aldoximes are administered intravenously in cases of acute organophosphate poisoning. Since questions regarding their morphology and active conformation in the solution are still open, an effort was made to establish correspondence between their crystal state conformers and vibrational spectra, thus facilitating the future work on the assignment of bands in solution. Normal coordinate analysis including the potential energy distribution for all modes was performed for 1-methyl-pyridinium-2-aldoxime (PAM2AN) and 1-methyl-pyridinium-4-aldoxime (PAM4AN) cations (charge=+e, spin=0). Positions of infrared and Raman bands of corresponding chloride salts agree rather well with predicted values, except for modes taking part in hydrogen bonding to anions. The strength of hydrogen bonding is estimated to be of medium strength in both salts, the bonding in PAM2AN being stronger. The calculated and observed values of the characteristic stretching modes for the aldoxime moiety have been in accordance with the stronger acidity of PAM2AN structural isomer.     

In Vitro Confirmation of Siramesine as a Novel Antifungal Agent with In Silico Lead Proposals of Structurally Related Antifungals

The limited number of medicinal products available to treat of fungal infections makes control of fungal pathogens problematic, especially since the number of fungal resistance incidents increases. Given the high costs and slow development of new antifungal treatment options, repurposing of already known compounds is one of the proposed strategies. The objective of this study was to perform in vitro experimental tests of already identified lead compounds in our previous in silico drug repurposing study, which had been conducted on the known Drugbank database using a seven-step procedure which includes machine learning and molecular docking. This study identifies siramesine as a novel antifungal agent. This novel indication was confirmed through in vitro testing using several yeast species and one mold. The results showed susceptibility of Candida species to siramesine with MIC at concentration 12.5 µg/mL, whereas other candidates had no antifungal activity. Siramesine was also effective against in vitro biofilm formation and already formed biofilm was reduced following 24 h treatment with a MBEC range of 50–62.5 µg/mL. Siramesine is involved in modulation of ergosterol biosynthesis in vitro, which indicates it is a potential target for its antifungal activity. This implicates the possibility of siramesine repurposing, especially since there are already published data about nontoxicity. Following our in vitro results, we provide additional in depth in silico analysis of siramesine and compounds structurally similar to siramesine, providing an extended lead set for further preclinical and clinical investigation, which is needed to clearly define molecular targets and to elucidate its in vivo effectiveness as well.     

Finite vs. Infinite Decompositions in Conformal Embeddings

We revisit two old and apparently little known papers by Basuev (Teoret Mat Fiz 37(1):130–134, 1978, Teoret Mat Fiz 39(1):94–105, 1979) and show that the results contained there yield strong improvements on current lower bounds of the convergence radius of the Mayer series for continuous particle systems interacting via a very large class of stable and tempered potentials, which includes the Lennard-Jones type potentials. In particular we analyze the case of the classical Lennard-Jones gas under the light of the Basuev scheme and, using also some new results (Yuhjtman in J Stat Phys 160(6): 1684–1695, 2015) on this model recently obtained by one of us, we provide a new lower bound for the Mayer series convergence radius of the classical Lennard-Jones gas, which improves by a factor of the order 10⁵ on the current best lower bound recently obtained in de Lima and Procacci (J Stat Phys 157(3):422–435, 2014).     

Some General Results on Conformal Embeddings of Affine Vertex Operator Algebras

We give a general criterion for conformal embeddings of vertex operator algebras associated to affine Lie algebras at arbitrary levels. Using that criterion, we construct new conformal embeddings at admissible rational and negative integer levels. In particular, we construct all remaining conformal embeddings associated to automorphisms of Dynkin diagrams of simple Lie algebras. The semisimplicity of the corresponding decompositions is obtained by using the concept of fusion rules for vertex operator algebras.     

On the classification of non-equal rank affine conformal embeddings and applications

Selecta Mathematica - We complete the classification of conformal embeddings of a maximally reductive subalgebra $$\mathfrak {k}$$ into a simple Lie algebra $$\mathfrak {g}$$ at non-integrable...     

Conformal embeddings of affine vertex algebras in minimal <Emphasis Type="Italic">W</Emphasis>-algebras II: decompositions

We present methods for computing the explicit decomposition of the minimal simple affine W-algebra \({W_k(\mathfrak{g}, \theta)}\) as a module for its maximal affine subalgebra \({\mathscr{V}_k(\mathfrak{g}^{\natural})}\) at a conformal level k, that is, whenever the Virasoro vectors of \({W_k(\mathfrak{g}, \theta)}\) and \({\mathscr{V}_k(\mathfrak{g}^\natural)}\) coincide. A particular emphasis is given on the application of affine fusion rules to the determination of branching rules. In almost all cases when \({\mathfrak{g}^{\natural}}\) is a semisimple Lie algebra, we show that, for a suitable conformal level k, \({W_k(\mathfrak{g}, \theta)}\) is isomorphic to an extension of \({\mathscr{V}_k(\mathfrak{g}^{\natural})}\) by its simple module. We are able to prove that in certain cases \({W_k(\mathfrak{g}, \theta)}\) is a simple current extension of \({\mathscr{V}_k(\mathfrak{g}^{\natural})}\). In order to analyze more complicated non simple current extensions at conformal levels, we present an explicit realization of the simple W-algebra \({W_{k}(\mathit{sl}(4), \theta)}\) at k = ?8/3. We prove, as conjectured in [3], that \({W_{k}(\mathit{sl}(4), \theta)}\) is isomorphic to the vertex algebra \({\mathscr{R}^{(3)}}\), and construct infinitely many singular vectors using screening operators. We also construct a new family of simple current modules for the vertex algebra \({V_k (\mathit{sl}(n))}\) at certain admissible levels and for \({V_k (\mathit{sl}(m \vert n)), m\ne n, m,n\geq 1}\) at arbitrary levels.