Label-Free Quantitative Proteomics to Explore the Action Mechanism of the Pharmaceutical-Grade Triticum vulgare Extract in Speeding Up Keratinocyte Healing

Plant extracts have shown beneficial properties in terms of skin repair, promoting wound healing through a plethora of mechanisms. In particular, the poly-/oligosaccharidic aqueous extract of Triticum vulgare (TVE), as well as TVE-based products, shows interesting biological assets, hastening wound repair. Indeed, TVE acts in the treatment of tissue regeneration mainly on decubitus and venous leg ulcers. Moreover, on scratched monolayers, TVE prompts HaCat cell migration, correctly modulating the expression of metalloproteases toward a physiological matrix remodeling. Here, using the same HaCat-based in vitro scratch model, the TVE effect has been investigated thanks to an LFQ proteomic analysis of HaCat secretomes and immunoblotting. Indeed, the unbiased TVE effect on secreted proteins has not yet been fully understood, and it could be helpful to obtain a comprehensive picture of its bio-pharmacological profile. It has emerged that TVE treatment induces significant up-regulation of several proteins in the secretome (153 to be exact) whereas only a few were down-regulated (72 to be exact). Interestingly, many of the up-regulated proteins are implicated in promoting wound-healing-related processes, such as modulating cell–cell interaction and communication, cell proliferation and differentiation, and prompting cell adhesion and migration.     

Colloidal nanocrystal ZnO- and TiO<Subscript>2</Subscript>-modified electrodes sensitized with chlorophyll a and carotenoids: a photoelectrochemical study

Heterostructures formed of films of organic-capped ZnO and TiO₂ nanocrystals (both with the size of ca. 6 nm) and photosynthetic pigments were prepared and characterized. The surface of optically transparent electrodes (Indium Tin Oxide) was modified with nanocrystals and prepared by colloidal synthetic routes. The nanostructured electrodes were sensitized by a mixture of chlorophyll a and carotenoids. The characterization of the hybrid structures, carried out by means of steady-state optical measurements, demonstrated such class of dyes able to extend the photoresponse of the large band-gap semiconductors. The charge-transfer processes between the components of the heterojunction were investigated, and photoelectrochemical measurements taken on the sensitized ZnO and TiO₂ nanocrystals electrodes elucidated the photoactivity of the heterojunctions as a function of the dyes and of the red–ox mediator used in solution. The effect of methyl viologen as different red–ox mediator was also evaluated in order to show its effect on the heterojunction photoactivity. The overall results contributed to describe the photoelectrochemical potential of the investigated heterojunctions, highlighting a higher response of the dye-sensitized ZnO nanocrystals, and then provided the TiO₂-modified counterparts.     

A versatile method for systematic conformational searches: application to CheY

A novel molecular structure prediction method, the Z Method, is described. It provides a versatile platform for the development and use of systematic, grid‐based conformational search protocols, in which statistical information (i.e., rotamers) can also be included. The Z Method generates trial structures by applying many changes of the same type to a single starting structure, thereby sampling the conformation space in an unbiased way. The method, implemented in the CHARMM program as the Z Module, is applied here to an illustrative model problem in which rigid, systematic searches are performed in a 36‐dimensional conformational space that describes the relative positions of the 10 secondary structural elements of the protein CheY. A polar hydrogen representation with an implicit solvation term (EEF1) is used to evaluate successively larger fragments of the protein generated in a hierarchical build‐up procedure. After a final refinement stage, and a total computational time of about two‐and‐a‐half CPU days on AMD Opteron processors, the prediction is within 1.56 Å of the native structure. The errors in the predicted backbone dihedral angles are found to approximately cancel. Monte Carlo and simulated annealing trials on the same or smaller versions of the problem, using the same atomic model and energy terms, are shown to result in less accurate predictions. Although the problem solved here is a limited one, the findings illustrate the utility of systematic searches with atom‐based models for macromolecular structure prediction and the importance of unbiased sampling in structure prediction methods. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011     

Collisional transfer of rotovibrational energy from quantum calculations

Summary A newly obtained anisotropic interaction for the He−N₂ system is here employed to analyse in detail the inelastic flux distribution between the many rotational states of the target molecule and the few of its vibrational states that are accessible at near-thermal ranges of collisional energy. Both integral and differential inelastic cross-sections are obtained from a quantal formulation of the energy transfer process, within which the orientational dependence of rotational and vibrational couplings is examined for its bearing on the interference structures that are exhibited by the dynamical observables as functions of final rotational states and of centre-of-mass scattering angles. Similarities and differences with previously studied polar molecules also interacting with helium are underlined and explained.

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Riassunto Una superficie di potenziale recentemente ottenuta da noi per il sistema He−N₂ è utilizzata per studiare il processo quantico di transferimento d'energia interna, per via collisionale, fra i numerosi livelli rotazionali della molecola bersaglio ed alcuni dei livelli vibrazionali che risultano energeticamente accessibili alle velocità traslazionali qui esaminate. La natura anisotropa dell'accoppiamento (V, T) è così analizzata dal punto di vista del suo effettodiretto su osservabili dinamiche come sezioni d'urto inelastiche, parziali integrali e differenziali. Le strutture interferenziali che si originano in tale sistema sono scarsamente influenzate dalla presenza o meno di accoppiamento vibrazionale e sono qui discusse in relazione alla loro diversità con altri sistemi polari (LH, KF) precedentemente da noi studiati con tecniche teoriche simili.

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Резюме Недавно полученное анизотропное взаимодействие для He−N₂ систем испоиьзуется в зтой работе для поробного анализа квантового переноса внутренней знергии меЗду многочисленными ротационными состояниями молекул мишени и несколькими колебатэльными состояниями. Анализируется природа анизотропии вращательіх и колебательньіх связей с точки зрения влияния зтой анизотропии на динамичэскиэ наблюдаемье величины, такиэ как интэграиьіе и дифференциалъные неупругие поперечные сеч∈ния. Интерферендионные структуры, которы∈ возникют в таких системах, слабо зависят от вибрадионной связх. Проводится сравнениэ полученных резульіх резулвтатоб с резулвтатми для других полярных молекул, ранее рассмотренных в рамках того Зе теоретическочо подхода.