A gyökfogó dokozahexaénsav mint agyvédő = Docosahexaenoic acid (DHA) as a free radical scavenger brain protector

Telítetlen zsírsavak (PUFA) fontos szerepet játszanak mint antioxidánsok az emberi testben, különös tekintettel az agyban. Lipidek szisztematikus számítási vizsgálatait az OTKA támogatás előtt már elkezdtük. A támogatás alatt 4 fő tématerületen értünk el eredményeket: Téma 1: Molekuláris konformció változások termodinamikai alapjai Egyszerű szerves molekulák, mint különböző szénhidrogén származékok, peptidek, folytonos termodinamikai fügvényeit állítottuk elő konformációs mozgások mentén. Téma 2: Zsirsavak konformációs információ Igazoltuk a PUFA-k flexibilátásbeli hasonlóságát a peptidekhez a potenciál felületek hasonlóságával. DHA a legfontosabb képviselője a PUFA családnak. Téma 3: Foszfolipidek konformációs információi Az első két téma eredmnyeinek felhasználásával egyszerű foszfolipid modelleket konstruáltunk. A két zsirsavlánc relativ helyzte, kölcsönhatásai, membránszerű elrendeződés esetén állt vizsgálataink homlokterében. Téma4 Szabadgyökök reakciói PUFA és PUFA modellekkel Szabadgyökök és reakcióik PUFA-val lipidek kettősrétegeiben biológiailag nagyon fontos folyamatok. Az E vitamin az egyik leghatékonyabb gyökfogó membránokban. A PUFA-kban mindig megtalálható allil-C-H kötések és különböző típusú gyökök reakcióinak kiterjedt vizsgálata folyt. | Polyunsaturated fatty acids (PUFA) play an important role as an antioxidant in the whole human body but more specifically in the brain. The overall project had 4 Topics: Topic 1 Fundamental Thermodynamics of Molecular Conformational Changes: Simple organic molecules were investigated in computing continues thermodynamic functions along conformational changes. These included a variety of compounds from hydrocarbons to peptides. Topic 2 Conformational information of fatty acid: Interestingly enough their felxibility was similar to that of peptides as could be judged from the similarity of their conformational potential energy surfaces. Topic 3 Conformational information of phospholipids: The results and experience obtained from the first two topics were used to construct simple phospholipids. The relative orientations of the two fatty acids in a phospholipid had to be studied to see if the nearly parallel arrangement within the lipid bilayer is enforced by nearest neighbour interaction or if such a geometry is an intrinsically stable structure. Topic 4 Free radical reactions with PUFA and PUFA models: Free radicals and their reactions with PUFA within the lipid bilayer are a biologically very important reactions. The generation of free radicals and their transformation as well as their reactions with allylic C-H bonds, which are always present is PUFA, has been studied in details

Do theoretical physicists care about the protein-folding problem?

The prediction of the biologically active native conformation of a protein is one of the fundamental challenges of structural biology. This problem remains yet unsolved mainly due to three factors: the partial knowledge of the effective free energy function that governs the folding process, the enormous size of the conformational space of a protein and, finally, the relatively small differences of energy between conformations, in particular, between the native one and the ones that make up the unfolded state. Herein, we recall the importance of taking into account, in a detailed manner, the many interactions involved in the protein folding problem (such as steric volume exclusion, Ramachandran forces, hydrogen bonds, weakly polar interactions, coulombic energy or hydrophobic attraction) and we propose a strategy to effectively construct a free energy function that, including the effects of the solvent, could be numerically tractable. It must be pointed out that, since the internal free energy function that is mainly described does not include the constraints of the native conformation, it could only help to reach the 'molten globule' state. We also discuss about the limits and the lacks from which suffer the simple models that we, physicists, love so much.Comment: 27 pages, 4 figures, LaTeX file, aipproc package. To be published in the book: "Meeting on Fundamental Physics 'Alberto Galindo'", Alvarez-Estrada R. F. et al. (Ed.), Madrid: Aula Documental, 200

Ortho-Methoxy Group as a Mild Inhibitor of the Reactions Between Carboxylic Acid and Phenols

According to the current database of natural products, over 25,000 compounds contain a vanillyl ring in their structure. The reasoning behind the high occurrence of the vanillyl ring structure seemed to be poorly understood, specifically the preference for a methoxy-substituted phenol structure as opposed to its dihydroxy analogue. To better understand this, we investigated the reaction mechanisms of two methoxyphenol structures, in syn and anti conformations, two hydroxyphenol structures, also in syn and anti conformations, and phenol as a reference structure, with acetic acid. Of the starting structures, the syn hydroxyphenol was found to be kinetically the most reactive, and formed the most stable product, while both hydroxyl-substituted phenols reacted more favorably with acetic acid than the methoxyphenols. A preference for the methoxyphenol molecule may exist as a way to hinder the formation of stable covalent bonds between natural products and cellular components. This work is licensed under a Creative Commons Attribution 4.0 International License

Broad-band spectrophotometry of the hot Jupiter HAT-P-12b from the near-UV to the near-IR

The detection of trends or gradients in the transmission spectrum of extrasolar planets is possible with observations at very low spectral resolution. Transit measurements of sufficient accuracy using selected broad-band filters allow for an initial characterization of the atmosphere of the planet. We obtained time series photometry of 20 transit events and analyzed them homogeneously, along with eight light curves obtained from the literature. In total, the light curves span a range from 0.35 to 1.25 microns. During two observing seasons over four months each, we monitored the host star to constrain the potential influence of starspots on the derived transit parameters. We rule out the presence of a Rayleigh slope extending over the entire optical wavelength range, a flat spectrum is favored for HAT-P-12b with respect to a cloud-free atmosphere model spectrum. A potential cause of such gray absorption is the presence of a cloud layer at the probed latitudes. Furthermore, in this work we refine the transit parameters, the ephemeris and perform a TTV analysis in which we found no indication for an unseen companion. The host star showed a mild non-periodic variability of up to 1%. However, no stellar rotation period could be detected to high confidence.Comment: 13 pages, 6 figures, Accepted for publication in A&

Simple analytic solution of fireball hydrodynamics

A new family of simple analytic solutions of hydrodynamics is found for non-relativistic, rotationally symmetric fireballs assuming an ideal gas equation of state. The solution features linear flow profile and a non-trivial transverse temperature profile. The radial temperature gradient vanishes only in the collisionless gas limit. The Zimanyi-Bondorf-Garpman solution and the Buda-Lund parameterization of expanding hydrodynamical sources are recovered as special cases. The results are applied to predict new features of proton-proton correlations and spectra data at 1.93 AGeV Ni + Ni reactions.Comment: Latex, Revte

The infrared properties of the new outburst star IRAS 05436-0007 in quiescent phase

We compiled and investigated the infrared/sub-mm/mm SED of the new outburst star IRAS 05436-0007 in quiescent phase. The star is a flat-spectrum source, with an estimated total luminosity of L_bol ~ 5.6 L_sun, typical of low-mass T Tauri stars. The derived circumstellar mass of 0.5 M_sun is rather high among low-mass YSOs. The observed SED differs from the SEDs of typical T Tauri stars and of 4 well-known EXors, and resembles more the SEDs of FU Orionis objects indicating the presence of a circumstellar envelope. IRAS 05436-0007 seems to be a Class II source with an age of approximately 4x10^5 yr. In this evolutionary stage an accretion disk is already fully developed, though a circumstellar envelope may also be present. Observations of the present outburst will provide additional knowledge on the source.Comment: 4 pages, 4 figures, to be published in Astronomy & Astrophysics Letter

A possible interrelation between the estimated luminosity distances and internal extinctions of type Ia supernovae

We studied the statistical properties of the luminosity distance and internal extinction data of type Ia supernovae in the lists published by Tonry et al. (2003) and Barris et al. (2004). After selecting the luminosity distance in an empty Universe as a reference level we divided the sample into low $z<0.25$ and high $z \ge 0.25$ parts. We further divided these subsamples by the median of the internal extinction. Performing sign tests using the standardized residuals between the estimated logarithmic luminosity distances and those of an empty universe, on the four subsamples separately, we recognized that the residuals were distributed symmetrically in the low redshift region, independently from the internal extinction. On the contrary, the low extinction part of the data of $z \ge 0.25$ clearly showed an excess of the points with respect to an empty Universe which was not the case in the high extinction region. This diversity pointed to an interrelation between the estimated luminosity distance and internal extinction. To characterize quantitatively this interrelation we introduced a hidden variable making use of the technics of factor analysis. After subtracting that part of the residual which was explained by the hiddenmaking use of the technics of factor analysis. After subtracting that part of the residual which was explained by the hidden variable we obtained luminosity distances which were already free from interrelation with internal extinction. Fitting the corrected luminosity distances with cosmological models we concluded that the SN Ia data alone did not exclude the possibility of the $\Lambda=0$ solution