Fabrication and evaluation of self-nanoemulsifying oil formulations (SNEOFs) of Efavirenz

The current work designed to fabricate and evaluate self-nanoemulsfying oil formulations (SNEOFs) of Efavirenz (Efz) a BCS class II drug with the objective of increasing its solubility as well as in vitro dissolution rate for improvisation of bioavailability. Preliminary screening of drug which includes solubility, emulsifying ability and ternary phase diagrams was carried out to fabricate SNEOFs. Various thermodynamic stability studies were exercised to find out the stable SNEOFs. Robustness to dilution, % transmittance and turbidity, droplet size analysis, TEM study, cloud point measurement, viscosity and refractive index were executed on the stable SNEOFs to characterize the delivery system. FTIR study was adopted for the compatibility of the additives with the drug. In vitro release profiles of SNEOFs compared with Efz, percent dissolution efficiency (DE) and dissolution half-life (t₅₀) were evaluated. A low percent DE (30.12%) and high t₅₀ was obtained for Efz whereas all SNEOFs showed a DE of greater than 78.48% and less than 9?min t₅₀. The optimized SNEOFs (F8) demonstrated a significant (p?<?0.05) increase in bioavailability over Efz. Thus the designed optimized delivery system could be instrumental in increasing aqueous solubility of Efz, improving its release performance and enhancement of oral absorption.     

Molecular conformation and structural correlations of liquid D-1-propanol through neutron diffraction

An analysis of neutron diffraction data of liquid deuterated 1-propanol at room temperature to extract its molecular conformation is presented. Being a big molecule with twelve atomic sites, the analysis is tricky and needs careful consideration. The resulting molecular parameters are compared with electron diffraction (gas phase), X-ray diffraction (liquid phase) and MD simulation results. Information about the hydrogen-bonded intermolecular structure in liquid is extracted and nature of the probable molecular association suggested.      

Solutions with concentration for conservation laws with discontinuous flux and its applications to numerical schemes for hyperbolic systems

Measure-valued weak solutions for conservation laws with discontinuous flux are proposed and explicit formulae have been derived. We propose convergent discontinuous flux-based numerical schemes for the class of hyperbolic systems that admit nonclassical -shocks, by extending the theory of discontinuous flux for nonlinear conservation laws to scalar transport equation with a discontinuous coefficient. The article also discusses the concentration phenomenon of solutions along the line of discontinuity, for scalar transport equations with a discontinuous coefficient. The existence of the solutions for transport equation is shown using the vanishing viscosity approach and the asymptotic behavior of the solutions is also established. The performance of the numerical schemes for both scalar conservation laws and systems to capture the -shocks effectively is displayed through various numerical experiments.     

Further results on the Drazin inverse of even‐order tensors

The notion of the Drazin inverse of an even‐order tensors with the Einstein product was introduced, very recently [J. Ji and Y. Wei. Comput. Math. Appl., 75(9), (2018), pp. 3402‐3413]. In this article, we further elaborate this theory by establishing a few characterizations of the Drazin inverse and $\mathrm{??}$‐weighted Drazin inverse of tensors. In addition to these, we compute the Drazin inverse of tensors using different types of generalized inverses and full rank decomposition of tensors. We also address the solution of multilinear systems by using the Drazin inverse and iterative (higher order Gauss‐Seidel) method of tensors. Besides these, the convergence analysis of the iterative technique is also investigated within the framework of the Einstein product.     

Spectroscopic, potentiometric and theoretical studies on the binding properties of a novel tripodal polycatechol-imine ligand towards iron(III)

A novel multidentate tripodal ligand, cis,cis-1,3,5-tris[(2,3-dihydroxybenzylidene)aminomethyl]cyclohexane (TDBAC, L) containing one catechol unit in each arms of a tripodal amine, cis,cis-1,3,5-tris(aminomethyl)cyclohexane was investigated as a chelator for iron(III) through potentiometric and spectrophotometric methods in an aqueous medium of 0.1N ionic strength and 25+/-1 degrees C as well as in ethanol by continuous variation method. From pH metric in water, three protonation constants characterized for the three-hydroxyl groups of the catechol units at ortho were used as input data to evaluate the stability constants of the complexes. Formation of monomeric complexes FeLH3, FeLH2, FeLH and FeL were depicted. In ethanol, formation of complexes FeL, Fe2L and Fe3L were characterized. Structures of the complexes were explained by using the experimental evidences and predicted through molecular modeling calculations. The ligand showed potential to coordinate iron(III) through three imine nitrogens and three catecholic oxygens at ortho to form a tris(iminocatecholate) type complex.     

Regioselective Difunctionalization and Annulation of Ynamide

The use of ynamides in organic synthesis has gained significant attention due to their ability to provide access to complex molecular structures through transformations such as 1,2-difunctionalization and annulation reactions. These reactions enable the formation of highly functionalized N-bearing olefins and unusual N-bearing heterocycles. In this minireview, we present a systematic overview of the regioselective difunctionalization and annulation reactions of ynamides. We discuss the multi-component reactions, and radical-triggered functionalizations across the ynamides carbon–carbon multiple bonds and the use of bifunctional reagents in annulation of ynamides, highlighting their potential in expanding the substrate scope. Furthermore, we provide insights into the mechanistic breakthroughs that have been achieved in recent years in the development of these reactions. Finally, we emphasize the promising future prospects of ynamides as versatile building blocks for the synthesis of complex molecular architectures.     

Colossal Stability of SiB11(BO)12−: An Implication as Potential Electrolyte in High-Voltage Alkali-ion Battery

High-voltage alkali metal-ion batteries (AMIBs) require a non-hazardous, low-cost, and highly stable electrolyte with a large operating potential and rapid ion conductivity. Here, we have reported a halogen-free high-voltage electrolyte based on SiB₁₁(BO)₁₂⁻. Because of the weak π-orbital interaction of −BO as well as the mixed covalent and ionic interaction between SiB₁₁-cage and −BO ligand, SiB₁₁(BO)₁₂⁻ has colossal stability. SiB₁₁(BO)₁₂⁻ possesses extremely high vertical detachment energy (9.95 eV), anodic voltage limit (∼10.05 V), and electrochemical stability window (∼9.95 V). Furthermore, SiB₁₁(BO)₁₂⁻ is thermodynamically stable at high temperatures, and its large size allows for faster cation movement. The alkali salts MSiB₁₁(BO)₁₂ (M=Li, Na, and K) are easily dissociated into ionic components. Electrolytes based on SiB₁₁(BO)₁₂⁻ greatly outperform commercial electrolytes. In short, SiB₁₁(BO)₁₂⁻-based compound is demonstrated to be a high-voltage electrolyte for AMIBs.     

UV light-assisted mineralisation and biodetoxification of Ponceau S with hydroxyl and sulfate radicals

The present study reports simultaneous mineralisation and biodetoxification of Ponceau S (3-hydroxy-4-(2-sulfo-4-[4-sulfophenylazo]phenylazo)-2,7-naphthalenedisulfonic acid sodium salt), an azo dye, by UV light assisted oxidation with hydroxyl and sulfate radicals. Metal ion catalysts used in the work were: Fe²⁺ and Ag⁺, and the oxidants used were: hydrogen peroxide and S₂O₈^2?. Strategies adopted to make the processes environmentally benign and economically viable by achieving maximum mineralisation in the shortest possible time are described. Mineralisation efficiency (Em) of various systems was found to follow the order: E_m(Fe²⁺/H₂O₂/UV) > E_m(Fe²⁺/S₂O₈^2?/UV) > E_m(Ag⁺/H₂O₂/UV) ≈ E_m(Ag⁺/S₂O₈^2?/UV). Thus, Fe²⁺ and HP are the most suitable metal ion catalyst and oxidant respectively, showing higher efficiency at pH 3 followed by that at pH 6.6. It is possible to enhance the Fe²⁺/H₂O₂/UV process electrical energy efficiency by maintaining the concentration of Fe at either 0.05 mM or 0.03 mM and that of the oxidant at 2.5 mM. The bioassay study revealed that the Fe²⁺/S₂O₈^2?/UV process biodetoxification efficiency is higher at pH 3 (93.7 %) followed by that at pH 6.6 (80.1 %) at the concentration of Fe ²⁺ and S₂O₈^2? of 0.03 mM and 2.5 mM, respectively. Thus, not only the concentration of Fe²⁺, but also the nature of the oxidant and pH play an important role in the biodetoxification process and S₂O₈^2? possesses higher biodetoxification efficiency than H₂O₂.     

A 10-A spectroscopic ruler applied to short polyprolines

Fluorescence resonance energy transfer (FRET) from the amino acid tryptophan (Trp) as donor and a 2,3-diazabicyclo[2.2.2]oct-2-ene-labeled asparagine (Dbo) as acceptor in peptides of the general structure Trp-(Pro)n-Dbo-NH2 (n = 1-6) was investigated by steady-state and time-resolved fluorescence, CD, and NMR spectroscopy as well as by molecular dynamics (MD) simulations (GROMOS96 force field). The Trp/Dbo FRET pair is characterized by a very short F?rster radius (R0 ca. 9 A), which allowed distance determinations in such short peptides. Water and propylene glycol were investigated as solvents. The peptides were designed to show an early nucleation of the poly(Pro)II (PPII) secondary helix structure for n > or = 2, which was confirmed by their CD spectra. The shortest peptide (n = 1) adopts preferentially the trans conformation about the Trp-Pro bond, as confirmed by NMR spectra. The FRET efficiencies ranged 2-72% and were found to depend sensitively on the peptide length, i.e., the number of intervening proline residues. The analysis of the FRET data at different levels of theory (assuming either a fixed distance or distance distributions according to a wormlike chain or Gaussian model) afforded donor-acceptor distances between ca. 8 A (n = 1) and ca. 16 A (n = 6) in water, which were found to be similar or slightly higher in propylene glycol. The distances afforded by the Trp/Dbo FRET pair were found to be reasonable in comparison to literature data, expectations from the PPII helix structure, and the results from MD simulations. The persistence lengths for the longer peptides were found to lie at 30-70 A in water and 220 +/- 40 A in propylene glycol, suggesting a more rigid PPII helical structure in propylene glycol. A detailed comparison with literature data on FRET in polyprolines demonstrates that the donor-acceptor distances extracted by FRET are correlated with the F?rster radii of the employed FRET pairs. This demonstrates the limitations of using FRET as a spectroscopic ruler for short polyprolines, which is presumably due to the breakdown of the point dipole approximation in F?rster theory, when the size of the chromophores becomes comparable or larger than the distances under investigation.