Drug and surfactant transport in Cyclosporine A and Brij 98 laden p-HEMA hydrogels

Surfactants are commonly incorporated into hydrogels to increase solute loading and attenuate the release rates. In this paper we focus on understanding and modeling the mechanisms of both surfactant and drug transport in hydrogels. Specifically, we focus on Brij 98 as the surfactant, Cyclosporine A (CyA) as the hydrophobic drug, and poly-hydroxy ethyl methacrylate (p-HEMA) as the polymer. The models developed here are validated by experiments conducted with gels of different thicknesses and surfactant loadings. Also the model is compared with prior experimental studies in literature. The model predicts that the percentage surfactant as well as drug release scales as 1/(surfactant loading)(0.5), and thus a four fold increase in surfactant loading leads to a two fold reduction in percentage release for both drug and surfactant at a given time. The models for the surfactant and drug release are fitted to the experimental data to obtain values of 1.44 x 10(-14) m(2)/s for CyA diffusivity and 414.4 for the partition coefficient between drug concentration inside the micelle and that in the gel. These models can be very helpful in tuning the drug release rates from hydrogels by controlling the surfactant concentration. The results also show that Brij 98 loaded p-HEMA exhibit an extended release of CyA and so contact lenses made with this material can be used for extended ocular delivery of CyA, which is an immunosuppressant drug commonly used for treatment of various ocular ailments.     

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y‐zeolite supported Rhn clusters

We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane‐wave density functional theory based CPMD code and the empirical force‐field based GULP code for modeling periodic solids and surfaces. The hybrid QM/MM interface is based on the electrostatic coupling between QM and MM regions. The interface is designed for carrying out full relaxation of all the QM and MM atoms during geometry optimizations and molecular dynamics simulations, including the boundary atoms. Both Born–Oppenheimer and Car–Parrinello molecular dynamics schemes are enabled for the QM part during the QM/MM calculations. This interface has the advantage of parallelization of both the programs such that the QM and MM force evaluations can be carried out in parallel to model large systems. The interface program is first validated for total energy conservation and parallel scaling performance is benchmarked. Oxygen vacancy in α‐cristobalite is then studied in detail and the results are compared with a fully QM calculation and experimental data. Subsequently, we use our implementation to investigate the structure of rhodium cluster (Rh_n; n = 2 to 6) formed from Rh(C₂H₄)₂ complex adsorbed within a cavity of Y‐zeolite in a reducible atmosphere of H₂ gas. © 2016 Wiley Periodicals, Inc.     

Dynamics of a family of transcendental meromorphic functions having rational Schwarzian derivative

In the present paper, a class F of critically finite transcendental meromorphic functions having rational Schwarzian derivative is introduced and the dynamics of functions in one parameter family is investigated. It is found that there exist two parameter values λ^∗=?(0)>0 and , where and is the real root of ?^′(x)=0, such that the Fatou sets of fλ(z) for λ=λ^∗ and λ=λ∗∗ contain parabolic domains. A computationally useful characterization of the Julia set of the function fλ(z) as the complement of the basin of attraction of an attracting real fixed point of fλ(z) is established and applied for the generation of the images of the Julia sets of fλ(z). Further, it is observed that the Julia set of fλ∈K explodes to whole complex plane for λ>λ∗∗. Finally, our results found in the present paper are compared with the recent results on dynamics of one parameter families λtanz, [R.L. Devaney, L. Keen, Dynamics of meromorphic maps: Maps with polynomial Schwarzian derivative, Ann. Sci. École Norm. Sup. 22 (4) (1989) 55-79; L. Keen, J. Kotus, Dynamics of the family λtan(z), Conform. Geom. Dynam. 1 (1997) 28-57; G.M. Stallard, The Hausdorff dimension of Julia sets of meromorphic functions, J. London Math. Soc. 49 (1994) 281-295] and , λ>0 [G.P. Kapoor, M. Guru Prem Prasad, Dynamics of : The Julia set and bifurcation, Ergodic Theory Dynam. Systems 18 (1998) 1363-1383].     

Gain-of-function mutational activation of human tRNA synthetase procytokine

Disease-causing mutations occur in genes for aminoacyl tRNA synthetases. That some mutations are dominant suggests a gain of function. Native tRNA synthetases, such as tyrosyl-tRNA synthetase (TyrRS) and tryptophanyl-tRNA synthetase, catalyze aminoacylation and are also procytokines that are activated by natural fragmentation. In principle, however, gain-of-function phenotypes could arise from mutational activation of synthetase procytokines. From crystal structure analysis, we hypothesized that a steric block of a critical Glu-Leu-Arg (ELR) motif in full-length TyrRS suppresses the cytokine activity of a natural fragment. To test this hypothesis, we attempted to uncover ELR in the procytokine by mutating a conserved tyrosine (Y341) that tethers ELR. Site-specific proteolytic cleavage and small-angle X-ray scattering established subtle opening of the structure by the mutation. Strikingly, four different assays demonstrated mutational activation of cytokine functions. The results prove the possibilities for constitutive gain-of-function mutations in tRNA synthetases.     

Single Crystal X-ray Study of 6-Phenyl-4-(p-tolyl)pyridin-2(1H)-one

Crystallography Reports - The title compound 6-phenyl-4-(p-tolyl)pyridin-2(1H)-one was synthesized via one-pot, three component reaction of (E)-1-phenyl-3-(p-tolyl)-2-propen-1-one, ethyl...     

Physics beyond Standard Model: Working group 3 report

This is a summary of the beyond the Standard Model (including model building) working group of the WHEPP-X workshop held at Chennai from January 3 to 15, 2008. Participants: Neelima Agarwal, S K Agarwalla, C S Aulakh, A Belyaev, S S Biswal, B Bhattacharjee, G Bhattacharyya, L Calibbi, D Choudhury, E J Chun, D Das, A De Roeck, N G Deshpande, E Dudas, A Giri, D Grellshceid, R Godbole, S Goswami, M Guchait, M Hirsch, R Kaul, B Kodrani, M C Kumar, A Kundu, Y Mambrini, P Mathews, B Mellado, R Mohanta, S Mohanty, A Nyffeler, S Pakvasa, M K Parida, M Passera, C Petridou, S Poddar, P Poulose, A Rajaraman, G Rajasekaran, V Ravindran, Kumar Rao, D P Roy, Probir Roy, K A Saheb, V H Satheeshkumar, T Schwetz, A Tripathi, R Vaidya and S Vempati     

Statistical features of quantum evolution

It is shown that the integral of the uncertainty of energy with respect to time is independent of the particular Hamiltonian of the quantum system for an arbitrary pseudo-unitary (and hence $ \mathcal{P}\mathcal{T} $ \mathcal{P}\mathcal{T} -) quantum evolution. The result generalizes the time-energy uncertainty principle for pseudo-unitary quantum evolutions. Further, employing random matrix theory developed for pseudo-Hermitian systems, time correlation functions are studied in the framework of linear response theory. The results given here provide a quantum brachistochrone problem where the system will evolve in a thermodynamic environment with spectral complexity that can be modelled by random matrix theory.     

Characteristics of Sulfobacin A from a Soil Isolate Chryseobacterium gleum

A nonmotile, nonspore-forming, Gram-negative, aerobic, small rod-shaped bacterium, isolated from soil, was identified as Chryseobacterium gleum on the basis of 16S rRNA gene sequence analysis. It was observed to grow luxuriously at pH 9 and tolerate highly alkaline environment up to pH 12. Orange red color was a peculiar character of these cells which on purification obtained 60–80 mg/l and found to be sphingosine type of sulfonolipid “sulfobacin A” on the basis of infrared, nuclear magnetic resonance, and mass spectral data. Inhibition of sulfobacin A synthesis by incorporation of l-cycloserine in culture growth medium suggested presence of serine palmitoyl transferase which is one of the important enzymes involved in its biosynthesis. Sulfobacin A from C. gleum LMG P-22264 exhibited cytotoxicity against four cell lines tested. Maximum activity against human mammary adenocarcinoma cells was indicative of its potential as an anticancer agent.