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121.
Dr. Markella Konstantinidou Francesca Magari Fandi Sutanto Dr. Jörg Haupenthal Dr. Varsha R. Jumde Dr. M. Yagiz Ünver Prof. Dr. Andreas Heine Dr. Carlos Jamie Camacho Prof. Dr. Anna K. H. Hirsch Prof. Dr. Gerhard Klebe Prof. Dr. Alexander Dömling 《ChemMedChem》2020,15(8):680-684
Pharmacophore searches that include anchors, fragments contributing above average to receptor binding, combined with one-step syntheses are a powerful approach for the fast discovery of novel bioactive molecules. Here, we are presenting a pipeline for the rapid and efficient discovery of aspartyl protease inhibitors. First, we hypothesized that hydrazine could be a multi-valent warhead to interact with the active site Asp carboxylic acids. We incorporated the hydrazine anchor in a multicomponent reaction and created a large virtual library of hydrazine derivatives synthetically accessible in one-step. Next, we performed anchor-based pharmacophore screening of the libraries and resynthesized top-ranked compounds. The inhibitory potency of the molecules was finally assessed by an enzyme activity assay and the binding mode confirmed by several soaked crystal structures supporting the validity of the hypothesis and approach. The herein reported pipeline of tools will be of general value for the rapid generation of receptor binders beyond Asp proteases. 相似文献
122.
Flavins and Chinamoyl Derivatives in Relation to the Light-induced Leaf Opening in Albizia julibrissin In search of blue-light photoreceptors for light-induced leaf opening we isolated from the aqueous extract of Albizia julibrissin Durazz. two flavins by adsorption on XAD-4 and separation with HPLC. One sample was identified as riboflavin 1a. In the hydrolysate of the second flavin fraction we found another dimethylisoalloxazine with a C5-side chain. Furthermore we isolated the cinnamoyl derivatives 3-O-(4-hydroxy-trans-cinnamoyl) quinic acid 2 and 3-O-(3,4-dihydroxy-trans-cinnamoyl)-4-O-malonyl-quinic acid 3 which formed charge transfer complexes with the flavins in the XAD-fraction. As a model complex we examined the absorption behaviour of the complex between riboflavin and chlorogenic acid. Using the association constant, we calculated the absorption spectrum and could show that a complex between a flavin and a phenolic compound is a possible blue-light photoreceptor for the light-induced leaf opening in Albizia julibrissin. 相似文献
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Farid Khallouki Roswitha Haubner Gerhard Erben Cornelia M. Ulrich Robert W. Owen 《Food chemistry》2012
Mirabelle plums represent a famous fruit from the Lorraine region, however little is known about their phytochemical composition. The oil of the fruit contained predominantly oleic acid (59%) and linoleic acid (29%). The total content of phenolic antioxidants in the whole fruits was 5.338 g/kg with 456 mg/kg (9%), 701 mg/kg (13%) and 4159 mg/kg (78%) detected in the peels, flesh and pits respectively. The peels contained solely 3,4-dihydroxybenzoic acid (270 mg/kg) and rutin (186 mg/kg), the flesh exclusively echinoids (723 mg/kg), whereas the pits contained a rich variety of phenolic compounds (4.2 g/kg) dominated by amygdalin (3.8 g/kg), but with significant contributions from vanillin (102 mg/kg), guajacyl-glycerin-coniferyl aldehyde isomers (87 mg/kg), dehydro-diconiferyl aldehyde (52 mg/kg), and vanillin diglucoside (48 mg/kg). Of the major phenolic compounds tested across a range of in vitro assays, rutin was the superior antioxidant. 相似文献
125.
Multifunctional iron-carbon nanocomposites through an aerosol-based process for the in situ remediation of chlorinated hydrocarbons 总被引:1,自引:0,他引:1
Zhan J Kolesnichenko I Sunkara B He J McPherson GL Piringer G John VT 《Environmental science & technology》2011,45(5):1949-1954
Spherical iron-carbon nanocomposites were developed through a facile aerosol-based process with sucrose and iron chloride as starting materials. These composites exhibit multiple functionalities relevant to the in situ remediation of chlorinated hydrocarbons such as trichloroethylene (TCE). The distribution and immobilization of iron nanoparticles on the surface of carbon spheres prevents zerovalent nanoiron aggregation with maintenance of reactivity. The aerosol-based carbon microspheres allow adsorption of TCE, thus removing dissolved TCE rapidly and facilitating reaction by increasing the local concentration of TCE in the vicinity of iron nanoparticles. The strongly adsorptive property of the composites may also prevent release of any toxic chlorinated intermediate products. The composite particles are in the optimal range for transport through groundwater saturated sediments. Furthermore, those iron-carbon composites can be designed at low cost, the process is amenable to scale-up for in situ application, and the materials are intrinsically benign to the environment. 相似文献
126.
Florian Stieglitz Ralf Gerhard Rabea Hnig Klaudia Giehl Andreas Pich 《International journal of molecular sciences》2022,23(8)
A Clostridioides difficile infection (CDI) is the most common nosocomial infection worldwide. The main virulence factors of pathogenic C. difficile are TcdA and TcdB, which inhibit small Rho-GTPases. The inhibition of small Rho-GTPases leads to the so-called cytopathic effect, a reorganization of the actin cytoskeleton, an impairment of the colon epithelium barrier function and inflammation. Additionally, TcdB induces a necrotic cell death termed pyknosis in vitro independently from its glucosyltransferases, which are characterized by chromatin condensation and ROS production. To understand the underlying mechanism of this pyknotic effect, we conducted a large-scale phosphoproteomic study. We included the analysis of alterations in the phosphoproteome after treatment with TcdA, which was investigated for the first time. TcdA exhibited no glucosyltransferase-independent necrotic effect and was, thus, a good control to elucidate the underlying mechanism of the glucosyltransferase-independent effect of TcdB. We found RAS to be a central upstream regulator of the glucosyltransferase-independent effect of TcdB. The inhibition of RAS led to a 68% reduction in necrosis. Further analysis revealed apolipoprotein C-III (APOC3) as a possible crucial factor of CDI-induced inflammation in vivo. 相似文献
127.
Reactivity characteristics of nanoscale zerovalent iron--silica composites for trichloroethylene remediation 总被引:1,自引:0,他引:1
Zheng T Zhan J He J Day C Lu Y McPherson GL Piringer G John VT 《Environmental science & technology》2008,42(12):4494-4499
Spherical silica particles containing nanoscale zerovalent iron were synthesized through an aerosol-assisted process. These particles are effective for groundwater remediation, with the environmentally benign silica particles serving as effective carriers for nanoiron transport. Incorporation of iron into porous sub-micrometer silica particles protects ferromagnetic iron nanoparticles from aggregation and may increase their subsurface mobility. Additionally, the presence of surface silanol groups on silica particles allows control of surface properties via silanol modification using organic functional groups. Aerosolized silica particles with functional alkyl moieties, such as ethyl groups on the surface, clearly adsorb solubilized trichloroethylene (TCE) in water. These materials may therefore act as adsorbents which have coupled reactivity characteristics. The nanoscale iron/silica composite particles with controlled surface properties have the potential to be efficiently applied for in situ source depletion and in the design of permeable reactive barriers. 相似文献
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130.
Guhling O Kinzler C Dreyer M Bringmann G Jetter R 《Journal of chemical ecology》2005,31(10):2323-2341
Primary plant surfaces, covered with cuticles consisting of cutin and waxes, are important substrates for interaction with
insects. The composition of leaf surfaces of the myrmecophilic plant Macaranga tanarius was studied. The prenylated flavanone nymphaeol-C was identified in surface extracts and was localized exclusively in glandular
trichomes on the abaxial leaf side. The epidermal pavement cells surrounding these trichomes were covered with a smooth film
of epicuticular wax from which few small wax crystals protruded. The epicuticular wax amounted to approximately 8 μg cm−2, corresponding to 85% of the wax load on the adaxial as well as the abaxial leaf sides. The epicuticular wax mixtures from
both leaf surfaces contained more than 70% primary alcohols, 14% fatty acids, 2% aldehydes, and traces of alkyl acetates,
with chain lengths ranging from C20 to C38. In contrast, the intracuticular wax layer was largely dominated by triterpenoid alcohols α-amyrin, β-amyrin, and lupeol.
Consequently, these characteristic compounds are not available for direct contact with insects on the plant surface. 相似文献