Identification of Potential Vaccine Candidates Against Streptococcus pneumoniae by Reverse Vaccinology Approach

In the past few decades, genome-based approaches have contributed significantly to vaccine development. Our aim was to identify the most conserved and immunogenic antigens of Streptococcus pneumoniae, which can be potential vaccine candidates in the future. BLASTn was done to identify the most conserved antigens. PSORTb 3.0.2 was run to predict the subcellular localization of the proteins. B cell epitope prediction was done for the immunogenicity testing. Finally, BLASTp was done for verifying the extent of similarity to human proteome to exclude the possibility of autoimmunity. Proteins failing to comply with the set parameters were filtered at each step. Based on the above criteria, out of the initial 22 pneumococcal proteins selected for screening, pavB and pullulanase were the most promising candidate proteins.     

KI‐VO(acac)2‐H2O2‐AcOH,A New Iodinating System for Selective Iodination at C‐5 Position of Activated Pyrimidinediones: A Combined Experimental and Density Functional Study

KI‐VO(acac)₂‐H₂O₂ in aqueous ethanolic medium with acetic acid as additive has been found to iodinate pyrimidinediones and aromatic amines. The methodology is mild, efficient, and environmentally benign. Density functional theory‐based reactivity parameters support the experimentally observed reactivity of pyrimidinedione derivatives.     

Synthesis of meso‐Pyrrole‐Substituted 22‐Oxacorroles by a “3+2” Approach

Unsymmetrical 22‐oxacorrole containing two aryl groups and one pyrrole group at the meso position was synthesized by condensing one equivalent of 16‐oxatripyrrane with one equivalent of meso aryl dipyromethane under mild acid‐catalyzed conditions followed by oxidation with 2,3‐dichloro‐5,6‐dicyano‐1,4‐benzoquinone (DDQ). This [3+2] condensation approach was expected to yield meso‐free 25‐oxasmaragdyrin but unexpectedly afforded unsymmetrical meso‐pyrrole‐substituted 22‐oxacorrole. We demonstrated the versatility of the reaction by synthesizing four new meso‐pyrrole‐substituted 22‐oxacorroles. The reactivity of α‐position of meso‐pyrrole was tested by carrying out various functionalization reactions such as bromination, formylation, and nitration and obtained the functionalized meso‐pyrrole‐substituted 22‐oxacorroles in decent yields. The X‐ray structure obtained for one of the functionalized meso‐pyrrole substituted 22‐oxacorrole revealed that the macrocycle was nearly planar and the meso‐pyrrole was in the perpendicular orientation with respect to the macrocyclic plane. The meso‐pyrrole‐substituted 22‐oxacorroles absorb strongly in 400–700 nm region with one strong Soret band and four weak Q bands. The 22‐oxacorroles are strongly fluorescent and showed emission maxima at ≈650 nm with decent quantum yields and singlet‐state lifetimes. The 22‐oxacorroles are redox‐active and exhibited three irreversible oxidations and one or two reversible reduction(s). A preliminary biological study indicated that meso‐pyrrole corroles are biocompatible.     

Discrete transfer method with the concept of blocked-off region for irregular geometries

The discrete transfer method (DTM) is applied to irregular geometries with a concept of blocked-off region previously applied in the problems of computational fluid dynamics. This gives a new alternative to the DTM for its implementation to irregular structures. The Cartesian coordinate-based ray-tracing algorithm can be applied to the geometries with inclined or curved boundaries. Some test problems are considered and results are validated with the available results in the literature. Both radiative and non-radiative equilibrium situations are considered. The medium is assumed to be both participating and non-participating. Results are found to be accurate for all kinds of situations.     

Application of variational calculus to propagation of coupled pulses in optical fibers

Two nonlinear Schrödinger equations, linked by cross-modulation terms, are used to study the nature of coupled pulse propagation in an optical fiber. The problem is formulated within the framework of variational calculus. Using Gaussian trial functions for the propagating pulses, an expression is constructed for the effective Lagrangian of the system. It is shown that this Lagrangian, via the Ritz optimization procedure, provides a basis to construct approximate solutions of the problem. Some judicious approximations are invoked to investigate how the cross modulation affects the behavior of pulse propagation. Conditions are derived under which both pulses can propagate without distortion.     

Phase-function method for complex potentials

We consider the scattering problem for absorptive interactions within the framework of phase-function method. A Green’s function approach is used to derive the phase equation. As a case study we apply the algorithm presented on a shallow α-α potential, the real and imaginary parts of which have been deduced from experimental data. The real and imaginary parts of theS-wave phase shift are found to vary smoothly with energy while those forD andG waves show some fluctuations in the low-energy region. It is shown that studies in spatial behaviour of the phase function provide a plausible explanation for the dynamical origin of these fluctuations.     

The Korteweg-de Vries hierarchy: structure and solution

We attempt to realize the structure of the Korteweg-de Vries (KdV) hierarchy by using a simple dimensional analysis. The specific results presented refer to equations of the hierarchy and conserved Hamiltonian densities associated with them. Based on the Gel’fand-Levitan-Marchenko equation we construct a series expansion for the unstable solution of the KdV-like equations by using the continuous part of the spectrum for the Schrödinger operator. Our result is in exact agreement with that obtained from the Sabatier’s formulation of the inverse problem for rational reflection coefficients.     

Uptake of HNO3 on hexane and aviation kerosene soots

The uptake of HNO(3) on aviation kerosene (TC-1) soot was measured as a function of temperature (253-295 K) and the partial pressure of HNO(3), and the uptake of HNO(3) on hexane soot was studied at 295 K and over a limited partial pressure of HNO(3). The HNO(3) uptake was mostly reversible and did not release measurable amounts of gas-phase products such as HONO, NO(3), NO(2) or N(2)O(5). The heat of adsorption of HNO(3) on soot was dependent on the surface coverage. The isosteric heats of adsorption, Delta(0)H(isosteric), were determined as a function of coverage. Delta(0)H(isosteric) values were in the range -16 to -13 kcal mol(-1). The heats of adsorption decrease with increasing coverage. The adsorption data were fit to Freundlich and to Langmuir-Freundlich isotherms. The heterogeneity parameter values were close to 0.5, which suggested that a HNO(3) molecule can occupy two sites on the surface with or without being dissociated and that the soot surface could be nonuniform. Surface FTIR studies on the interaction of soot with HNO(3) did not reveal formation of any minor product such as organic nitrate or nitro compound on the soot surface. Using our measured coverage, we calculate that the partitioning of gas-phase nitric acid to black carbon aerosol is not a significant loss process of HNO(3) in the atmosphere.