Molecular Dynamics Study of Sorafenib Anti-Cancer Drug: Inclusion Complex in Amphiphilic Cyclodextrin

Cyclodextrins (CDs) are cyclic oligosaccharides able to solubilize hydrophobic drugs in water enhancing their bioavailability. Sorafenib (SOR) is a lipophilic oral multikinase inhibitor that impedes proliferation, angiogenesis, and invasion of cancer cells with low water-solubility. Recently, amphiphilic cyclodextrins (aCDs) have been investigated as possible nanocarrier for systemic administration of SOR increasing its bio-availability. A theoretical study about inclusion complexes of SOR drug and a model of aCD system using molecular mechanics (MM) and molecular dynamics (MD) methods is here reported. At first, the single molecule aCD (SC6OH, heptakis(2-O-oligo(ethylene oxide)-6-hexylthio)-β-CD bearing 14 units of ethylene-oxide at the CD secondary rim) and SOR drug are studied. Then, the interaction between aCD and SOR is investigated. The theoretical results display different types of interaction geometries. The most stable geometry of the host-guest complex showed the lowest potential and favorable interaction energy and the fluorine atoms of SOR drug molecule are directed toward the hydrophobic primary rim of the aCD, while the part of the SOR rich in oxygen atoms is directed toward the hydrophilic secondary rim. This theoretical result is in a good agreement with NMR data in literature about same aCD as host of Sorafenib anti-cancer drug

Instrumental and sensory evaluation of seven apple (Malus domestica Borkh.) cultivars under organic cultivation in Sicily

ArticleIn this trial we examined the quality of 7 clones belonging to more diffused apple polyclonal varietal groups, using chemical/physical and sensory analyses during two consecutive years. Galaxy, and their ameliorative clones Gala Annaglò® and Dalitoga (Gala clones) that ripen in summer, Erovan* Early Red One® and Scarlet Spur*-Evasni® (Red Delicious clone), Corail Pinova and its ameliorative clone RoHo 3615 * Evelina® that ripen in autumn were studied. Gala Annaglò® is interesting for the fruit size and peel color, Dalitoga for the early ripening and Galaxy for the crunchiness and consistency. All the Gala clones reached very high total solid soluble content confirmed by the panel judgment of the sweetness and acidity descriptors. The Red Delicious clones confirm the larger size and the high colorimetric standard of all covered red fruits; the new clone Scarlet Spur*-Evasni® reached an interesting fruit size and peel colour intensity and uniformity, and the best total solid soluble content to total acidity ratio confirmed by the sensory descriptors of acidity and sweetness. Moreover, it reached very high values of crunchiness, consistency and interesting values of apple flavour, honey flavour and fruit flavour. The ameliorative clone RoHo 3615*Evelina® was characterized by well uniform and intense coloured fruits and a more balanced total solid soluble content to total acidity ratio, and interesting values of crunchiness, consistency, apple flavour, honey flavour and fruit flavour. This study confirms the relationship between instrumental and sensory analysis

Photoresponsive multilayer films by assembling cationic amphiphilic cyclodextrins and anionic porphyrins at the air/water interface

Densely packed hybrid monolayers of amphiphilic cyclodextrins incorporating hydrophilic porphyrins are formed at the air/water interface through electrostatic interaction and can be transferred onto quartz substrates by Langmuir–Scha¨fer deposition. The resulting multilayers exhibit a good response to light excitation as proven by fluorescence emission, triplet– triplet absorption and singlet oxygen photogeneration

First report of Erysiphe corylacearum causing powdery mildew on Corylus avellana in Spain

In the Mediterranean basin area, powdery mildew disease on hazelnut is commonly caused by Phyllactinia guttata. The disease occurs in late summer-autumn causing limited damage or economic impact. In April 2021, an unusual outbreak of the disease was observed on lower leaves of hazelnuts (cvs, Negret and San Giovanni) leading to rapid leaf desiccation in two commercial orchards (Camí de la Serra and Mas de la Coma), both located at La Selva del Camp, Tarragona, in north-eastern Spain. Unlike P. guttata, roundish spots of white mycelium appeared on the adaxial side of the leaves (Figure 1). Fruit was also infected and damaged.info:eu-repo/semantics/publishedVersio

Occurrence of Pseudomonas syringae pv. actinidiae in Jin Tao kiwi plants in Italy

During 2007–2008 bacterial canker caused damage in Jin Tao cv. kiwi (Actinidia chinensis) plants grown in northern and central Italy. A bacterial population was repeatedly isolated from these plants. Based on morphological, physiological, biochemical and molecular tests, the causal agent was identified as Pseudomonas syringae pv. actinidiae (epidemiology and control strategies are discussed)

Exploring the expression of defence-related genes in Actinidia spp. after infection with Pseudomonas syringae pv. actinidiae and pv. actinidifoliorum: first steps

Kiwifruit bacterial canker (KBC), caused by Pseudomonas syringae pv. actinidiae (PSA), is currently the most destructive disease of kiwifruit worldwide. Conversely, a closely related bacterial strain, P. syringae pv. actinidifoliorum (PFM), only causes necrotic spots and has not been associated with plant mortality. Moreover, there is some evidence on the higher susceptibility of the Actinidia chinensis var. deliciosa kiwifruit species to KBC, compared with A. arguta, but the reasons behind it are still largely unknown. In this work, micropropagated plants of Actinidia chinensis var. deliciosa 'Hayward' and A. arguta var. arguta 'Ken's Red' were inoculated with PSA or with PFM (10(7) CFUs mL(-1)). Disease development was monitored 1, 2 and 5 days post inoculation (dpi) through the determination colony forming units (CFUs) and the expression analysis of six plant defence-related genes (APX, CAT, SOD, LOX1, SAM and TLP1). At 5 dpi, CFUs in plant tissues inoculated with PSA and PFM were, respectively, 17.4-fold and 2.8-fold higher in A. chinensis compared with A. arguta. Expression of antioxidant enzyme-related genes was very distinct between the two kiwifruit species: SOD expression was drastically increased in A. chinensis (up to 2.1-fold, 5 dpi), whereas in A. arguta CAT was the most upregulated gene (up to 1.7-fold, 2 dpi). LOX1, involved in jasmonic acid biosynthesis, was upregulated in both species, however reaching the highest values at 2 dpi in A. chinensis (2.2 fold) and 1 dpi in A. arguta (1.9-fold). It is concluded that A. arguta is much more tolerant to PSA than A. chinensis and that the molecular mechanisms between the two kiwifruit species involve specific defence pathways being triggered at distinct moments after plant infection.info:eu-repo/semantics/publishedVersio

Applications of Monte Carlo methods to special radiotherapeutic techniques

Monte Carlo (MC) methods are considered one of the most powerful and precise approaches to study and solve medical physics issues. They, indeed, can be applied in all the situations where to use deterministic algorithms is infeasible or impossible. Surprising improvements in computer technology have promoted a wide diffusion of this technique, giving rise to the born of several Monte Carlo codes, such as the GEANT4 toolkit. In this paper we show some of the applications we developed using GEANT4. In particular, the simulation of two different radiotherapy techniques, such as proton/ion therapy and stereotactic radiosurgery will be discussed. In the first case we show the main features of our last public version of the GEANT4 Hadrontherapy program, also discussing the issues related to the nuclear fragmentation. In the second case, we show the procedures followed for the simulation of a Gamma Knife device, in order to validate the Treatment Planning System (TPS) used for the dose computation