Sustainable Synthesis of Biaryls Using Silica Supported Ferrocene Appended N-Heterocyclic Carbene-Palladium Complex

Catalysis Letters - A novel silica supported ferrocene appended N-heterocyclic carbene-palladium complex (SilFemBenzNHC@Pd) has been prepared and characterized by using fourier transform infrared...     

Formulation and development of ophthalmic in situ gel for the treatment ocular inflammation and infection using application of quality by design concept

Context: The conventional liquid ophthalmic delivery systems exhibit short pre-corneal residence time and the relative impermeability to the cornea which leads to poor ocular bioavailability.

Objective: The aim of this study was to apply quality by design (QbD) for development of dexamethasone sodium phosphate (DSP) and tobramycin sulfate (TS)-loaded thermoresponsive ophthalmic in situ gel containing Poloxamer 407 and hydroxyl propyl methyl cellulose (HPMC) K4M for prolonging the pre-corneal residence time, ocular bioavability and decreases the frequency of administration of dosage form. The material attributes and the critical quality attributes (CQA) of the in situ gel were identified. Central composite design (CCD) was adopted to optimize the formulation.

Materials and methods: The ophthalmic in situ forming gels were prepared by cold method. Materials attributes were the amount of Poloxamer 407 and HPMC and CQA identified were Gel strength, mucoadhesive index, gelation temperature and % of drug release of both drug.

Results and discussion: Optimized batch (F*) containing 16.75% poloxamer 407 and 0.54% HPMC K4M were exhibited all results in acceptable limits. Compared with the marketed formulation, optimized in situ gel showed delayed T_max, improved C_max and AUC in rabbit aqueous humor, suggesting the sustained drug release and better corneal penetration and absorption.

Conclusion: According to the study, it could be concluded that DSP and TS would be successfully formulated as in situ gelling mucoadhesive system for the treatment of steroid responsive eye infections with the properties of sustained drug release, prolonged ocular retention and improved corneal penetration.     

33.7 MHz heavy-ion radio frequency quadrupole linac at VECC Kolkata

A 33.7 MHz heavy-ion radio frequency quadrupole (RFQ) linear accelerator has been designed, built, and tested. It is a four-rod-type RFQ designed for acceleration of 1.38 keVu, qA> or =116 ions to about 29 keVu. Transmission efficiencies of about 85% and 80% have been measured for the unanalyzed and analyzed beams, respectively, of oxygen ((16)O(2+), (16)O(3+), (16)O(4+)), nitrogen ((14)N(3+), (14)N(4+)), and argon ((40)Ar(4+)). The system design and measurements along with results of beam acceleration test will be presented.     

A fast boundary cloud method for 3D exterior electrostatic analysis

An accelerated boundary cloud method (BCM) for boundary‐only analysis of 3D electrostatic problems is presented here. BCM uses scattered points unlike the classical boundary element method (BEM) which uses boundary elements to discretize the surface of the conductors. BCM combines the weighted least‐squares approach for the construction of approximation functions with a boundary integral formulation for the governing equations. A linear base interpolating polynomial that can vary from cloud to cloud is employed. The boundary integrals are computed by using a cell structure and different schemes have been used to evaluate the weakly singular and non‐singular integrals. A singular value decomposition (SVD) based acceleration technique is employed to solve the dense linear system of equations arising in BCM. The performance of BCM is compared with BEM for several 3D examples. Copyright © 2004 John Wiley & Sons, Ltd.     

Global modeling of hydrogen using GFDL-AM4.1: Sensitivity of soil removal and radiative forcing

Hydrogen (H₂) has been proposed as an alternative energy carrier to reduce the carbon footprint and associated radiative forcing of the current energy system. Here, we describe the representation of H₂ in the GFDL-AM4.1 model including updated emission inventories and improved representation of H₂ soil removal, the dominant sink of H₂. The model best captures the overall distribution of surface H₂, including regional contrasts between climate zones, when v_d(H₂) is modulated by soil moisture, temperature, and soil carbon content. We estimate that the soil removal of H₂ increases with warming (2–4% per K), with large uncertainties stemming from different regional response of soil moisture and soil carbon. We estimate that H₂ causes an indirect radiative forcing of 0.84 mW m^?2/(Tg(H₂)yr^?1) or 0.13 mW m^?2 ppbv^?1, primarily due to increasing CH₄ lifetime and stratospheric water vapor production.     

Nitroarenes as Antitubercular Agents: Stereoelectronic Modulation to Mitigate Mutagenicity

Nitroarenes are less preferred in drug discovery due to their potential to be mutagenic. However, several nitroarenes were shown to be promising antitubercular agents with specific modes of action, namely, nitroimidazoles and benzothiazinones. The nitro group in these compounds is activated through different mechanisms, both enzymatic and non‐enzymatic, in mycobacteria prior to binding to the target of interest. From a whole‐cell screening program, we identified a novel lead nitrobenzothiazole (BT) series that acts by inhibition of decaprenylphosphoryl‐β‐d ‐ribose 2′‐epimerase (DprE1) of Mycobacterium tuberculosis (Mtb). The lead was found to be mutagenic to start with. Our efforts to mitigate mutagenicity resulted in the identification of 6‐methyl‐7‐nitro‐5‐(trifluoromethyl)‐1,3‐benzothiazoles (cBTs), a novel class of antitubercular agents that are non‐mutagenic and exhibit an improved safety profile. The methyl group ortho to the nitro group decreases the electron affinity of the series, and is hence responsible for the non‐mutagenic nature of these compounds. Additionally, the co‐crystal structure of cBT in complex with Mtb DprE1 established the mode of binding. This investigation led to a new non‐mutagenic antitubercular agent and demonstrates that the mutagenic nature of nitroarenes can be solved by modulation of stereoelectronic properties.     

Hydrodynamic simulation of gas-solids downflow reactors

In this work, we investigate the radial flow structure in gas-solids downer using Euler-Euler computational fluid dynamics (CFD) models. Solids are modeled as pseudo-fluid using kinetic theory of granular flow. In addition to the mass and momentum conservation equations, transport equation for fluctuating kinetic energy of the solids (modeled as granular temperature) is solved. The main focus of this work is the systematic investigation of the most suitable closures for the various force interactions in the system of interest. Results are presented for mean solids velocity, volume fraction, granular temperature and slip velocities for various closure forms. Sensitivity of the predicted results to the choice of closure forms is presented. Finally we emphasize the idea of matching slip velocities and the trends thereof with solids fraction as the key to developing a robust CFD model which has predictive capability over a wide variety of flow conditions.     

Modeling of partial oxidation in gas–solids downer reactors

Selective partial oxidations represent an important class of reactions in the process industry. Of particular interest is the partial oxidation of n‐butane to maleic anhydride (MAN), which is arguably the largest commercialized alkane partial oxidation process. Partial oxidation of n‐butane, which uses vanadium phosphorous oxide (VPO) as a heterogeneous catalyst, is believed to operate through a unique mechanism in which lattice oxygen oxidizes n‐butane selectively to MAN. Past work has shown that performing partial oxidation reactions in gas–solids riser configuration is realizable and commercially viable, which has lead to commercialization of this technology in the last decade. Though the riser configuration allows optimal and independent control of the oxidation and reduction steps, the riser unit suffers from solid backmixing at walls, which in turn result into lower conversion, nonoptimal selectivity and diminished overall yield of desired product. In recent years, there has been growing interest in downers involving cocurrent downflow of both solids and gas phases, hence offering relatively uniform flow characteristics. In this contribution, we explore through modeling the implications of effecting partial oxidation reactions in a downer (gas–solids cocurrent downflow) compared to that in a conventional riser reactor (gas–solids cocurrent up flow) operated under equivalent operating conditions. Further, we explore the operational space of downers for these reactions, suggesting ways for improving the productivity of downer for partial oxidation applications. © 2009 American Institute of Chemical Engineers AIChE J, 2010     

Activatable Nanoreporters for Real-Time Tracking of Macrophage Phenotypic States Associated with Disease Progression

Diagnosis of inflammatory diseases is characterized by identifying symptoms, biomarkers, and imaging. However, conventional techniques lack the sensitivities and specificities to detect disease early. Here, it is demonstrated that the detection of macrophage phenotypes, from inflammatory M1 to alternatively activated M2 macrophages, corresponding to the disease state can be used to predict the prognosis of various diseases. Activatable nanoreporters that can longitudinally detect the presence of the enzyme Arginase 1, a hallmark of M2 macrophages, and nitric oxide, a hallmark of M1 macrophages are engineered, in real-time. Specifically, an M2 nanoreporter enables the early imaging of the progression of breast cancer as predicted by selectively detecting M2 macrophages in tumors. The M1 nanoreporter enables real-time imaging of the subcutaneous inflammatory response that rises from a local lipopolysccharide (LPS) administration. Finally, the M1-M2 dual nanoreporter is evaluated in a muscle injury model, where an initial inflammatory response is monitored by imaging M1 macrophages at the site of inflammation, followed by a resolution phase monitored by the imaging of infiltrated M2 macrophages involved in matrix regeneration and wound healing. It is anticipated that this set of macrophage nanoreporters may be utilized for early diagnosis and longitudinal monitoring of inflammatory responses in various disease models.