Directional Spectra-Based Clustering for Visualizing Patterns of Ocean Waves and Winds

The energy distribution of wind-driven ocean waves is of great interest in marine science. Discovering the generating process of ocean waves is often challenging and the direction is the key for a better understanding. Typically, wave records are transformed into a directional spectrum which provides information about the wave energy distribution across different frequencies and directions. Here, we propose a new time series clustering method for a series of directional spectra to extract the spectral features of ocean waves and develop informative visualization tools to summarize identified wave clusters. We treat directional distributions as functional data of directions and construct a directional functional boxplot to display the main directional distribution of the wave energy within a cluster. We also trace back when these spectra were observed, and we present color-coded clusters on a calendar plot to show their temporal variability. For each identified wave cluster, we analyze wind speed and wind direction hourly to investigate the link between wind data and wave directional spectra. The performance of the proposed clustering method is evaluated by simulations and illustrated by a real-world dataset from the Red Sea. Supplementary materials for this article are available online.     

Chemical and photochemical reactivity of 6‐hydroxymethyl‐7,8‐dihydropterin in aqueous solutions

6‐Hydroxymethyl‐7,8‐dihydropterin (H₂Hmp) is an intermediate in the biosynthesis of folate, a precursor of coenzymes involved in the metabolism of nucleotides and amino acids. In this work, we have investigated the reactions undergone by H₂Hmp in aqueous solutions at physiological pH, in the absence and in the presence of UV‐A radiation (320–400 nm). In air‐equilibrated solutions, H₂Hmp undergoes slow thermal oxidation (half‐life 37 h) to yield 7,8‐dihydroxanthopterin (H₂Xap) as the main product. The reaction of H₂Hmp with hydrogen peroxide also yields H₂Xap as a main product. In contrast, UV‐A excitation of H₂Hmp leads to the formation of a dimer identified by electrospray ionization mass spectrometry. The corresponding quantum yield of H₂Hmp consumption (Φ_?R) was independent of O₂ and reactant concentration and has a value of 0.10 (±0.02), more than twice higher than that measured for other 6‐subtituted 7,8‐dihydropterins. Copyright © 2012 John Wiley & Sons, Ltd.     

Complexation of Dimethyl 2,3-Naphthalenedicarboxylate with 2-hydroxypropyl-α-, -β- and -γ-cyclodextrins in Aqueous Solution by Fluorescence,Circular Dichroism and Molecular Mechanics

Fluorescence, circular dichroism and molecular mechanics have been used to study the complexation of 2,3-dimethyl naphthalenedicarboxylate with 2-hydroxypropyl-α-, -β and -γ-cyclodextrins (HPCDs) in aqueous solution. Emission spectra upon excitation of the naphthalenedicarboxylate group show two bands whose intensity ratio R is quite sensitive to polarity. From the change of R and lifetimes averages <τ> with HPCD concentration and temperature were obtained the stoichiometry, the association constants and the enthalpy and entropy changes during the complexation. R, <τ> and the fluorescence anisotropies (r) extrapolated at [HPCD]→∞ allows us to estimate the polarity and microviscosity of the media surrounding the guest when complexed. In addition, the analysis of quenching and induced circular dichroism experiments and molecular mechanics calculations in the presence of water, provide information about the forces responsible for the complexation and the geometry of the complexes.     

Quenching of the Singlet and Triplet Excited States of Pterin by Amino Acids

Unconjugated oxidized pterins accumulate in the skin of patients suffering from vitiligo and, under UVA irradiation, photosensitize the oxidation of amino acids. In this work, we study the interaction of the singlet and triplet excited states of pterin (Ptr), the parent compound of oxidized pterins, with four oxidizable amino acids: tryptophan (Trp), tyrosine (Tyr), histidine (His) and methionine (Met). Steady‐state and time‐resolved fluorescence measurements and laser flash photolysis experiments were performed to investigate the quenching of the Ptr excited states by the amino acids in aqueous solution. The singlet excited states of Ptr are quenched by Met mainly via a dynamic process and by Trp via a combination of dynamic and static processes. His does not quench singlet excited states of Ptr, and quenching by Tyr could not be investigated due to the low solubility of this amino acid. The triplet excited states of Ptr are quenched by the four studied amino acids, and the corresponding bimolecular quenching rate constants are in the range of diffusion controlled limit. The assessment of the results in the context of the Ptr‐photosensitization of amino acids suggests that triplet excited state of Ptr is the species that initiates the photochemical processes.     

Effects of Photobiomodulation on Root Resorption Induced by Orthodontic Tooth Movement and RANKL/OPG Expression in Rats

The aim of this study was to evaluate the effects of photobiomodulation on the repair of induced root resorption (RR) after orthodontic tooth movement. Twenty male rats were used in this study. Forty right and left upper first molars were evaluated and divided into four groups (n = 10): negative control group (NC), no tooth movement or irradiation; positive control group (PC), induced tooth movement and root resorption; conventional treatment group (CT), force was removed after 7 days; and photobiomodulation group (PBM) after force removal molars were irradiated every 48 h for 7 days using GaAlAs diode laser (810 nm). Energy per point was 1.5 J (100 mW, 15 s, 75 J cm^?2). NC and PC were euthanized on day 7; CT and PBM on day 14. Histomorphometric and immunohistochemsitry analyses showed increase in area of root resorption in all groups (P < 0.05) compared to NC. RR lacunae were larger in CT compared to PC and PBM at the compression side of the distal root. OPG was higher in PBM group (P < 0.05). PBM group showed low expression of RANKL compared to PC and CT on the tension side. PBM can potentially affect RR progression by increasing OPG expression in the compression area and decreasing number of clastic cells in the root surface.     

Preparation,Characterization and ex vivo Intestinal Permeability Studies of Ibuprofen Solid Dispersion

The aim of the present study was to improve the solubility and dissolution rate of ibuprofen and to evaluate, ex vivo, the intestinal permeation. Solid dispersions (SD) were prepared with Kollicoat IR^® by solvent evaporation technique in different drug:carrier ratios. The permeation intestinal of ibuprofen was evaluated by inverted intestinal sac method. The SD was characterized by solubility equilibrium, FT-IR, DSC, PXRD, SEM, and dissolution rate. The solubility, dissolution rate, and permeability were significantly greater for SD 1:2. The PXRD, SEM and DSC indicated a partial change in the crystalline state of ibuprofen. The solubility equilibrium of SD (1:2) was approximately 15 times greater than the solubility of ibuprofen. Dissolution rate enhancement was attributed to the decreased crystallinity of the ibuprofen, and increase of wettability and decrease of particle size. In conclusion, dissolution rate and intestinal permeability of ibuprofen were enhanced by the use of Kollicoat IR^® carrier in the SD formulation.     

Metal complex derivatives of bis(pyrazol-1-yl)methane ligands: synthesis,characterization and anti-Trypanosoma cruzi activity

Transition Metal Chemistry - In this work, the synthesis and characterization of seven complexes (1–7) was performed with Zn(II), Cu(II), Co(II) and Ni(II) transition metals and ligands...     

Antidiarrhoeic effect and dereplication of the aqueous extract of Annona crassiflora (Annonaceae)

We investigated the antidiarrhoeic effect of the aqueous extract of Annona crassiflora leaves (AEAC). The AEAC decreased the diarrhoeic stools and enteropooling induced by castor oil, without altering total faecal output; moreover, the distance travelled by charcoal meal in the intestine was increased. Twenty-eight compounds were identified by LC-DAD-MS in the AEAC, including flavonoids, alkaloids and proanthocyanidins. In addition, two oligomeric series of condensed tannins of up to nine flavan-3-ol units were characterised by MALDI-MS. These data suggest that the antidiarrhoeic effect of the AEAC is related to its ability to inhibit intestinal secretion and/or to increase intestinal absorption. Moreover, the prokinetic effect of AEAC, together with its inhibitory effect on enteropooling induced by castor oil, explains why this extract decreased diarrhoeic faeces without altering the total faecal output. All these effects are in agreement with the pharmacological activity reported in the literature for many of the secondary metabolites identified.