Bis(1-ferrocenylethanone oximato)triphenyl­anti­mony(V)

In the title compound, [Fe2Sb(C5H5)2(C6H5)3(C7H7NO)2] or [Sb(C6H5)3{Fe(C5H5)(C7H7NO)}2], the Sb center has a slightly distorted trigonal-bipyramidal geometry, with the three phenyl ligands in equatorial positions and the two O atoms from the ferrocenylethanone oximate ligands in axial positions. The crystal structure is stabilized by two inter­molecular C—H⋯π inter­actions

AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Synthesis and Evaluation of Bio-Based Plasticizers from 5-Hydroxymethyl-2-Furancarboxylic Acid for Poly(vinyl chloride)

5-Hydroxymethyl-2-furancarboxylic acid (HFCA), a promising biomonomer from renewable resources, was used to synthesize two bio-based plasticizers, namely, hexyl 5-((hexanoyloxy)methyl)-2-furancarboxylate (HHMFC) and dihexyl 5,5'-(oxybis(methylene))bis(furan-2-carboxylate) (DHOBFC). The chemical structures of these prepared plasticizers were confirmed using Fourier transform infrared and nuclear magnetic resonance, and then, their plasticization effects on poly(vinyl chloride) (PVC) were also studied. As a result, HFCA-based plasticizers were miscible with PVC and exhibited excellent plasticization performances, compared with commercial dioctyl phthalate. It was noted that HHMFC had a much better plasticizing effect on the PVC film than DHOBFC; however, it displayed a poorer volatility resistance and exudation resistance, which could be attributed to its smaller molecular weight. Besides, because each rigid furan ring of the synthesized plasticizers contained one oxygen atom, the polarity of HFCA-based plasticizers was improved, which inhibited them from migrating from the PVC matrix into nonpolar solvents. Therefore, the HFCA-based plasticizers have good potential as primary plasticizers for PVC

A Comprehensive and Effective Mass Spectrometry-Based Screening Strategy for Discovery and Identification of New Brassinosteroids from Rice Tissues

The exploration and identification of new brassinosteroid (BR) compounds is critical to improve the biosynthetic research of BRs and expand the chemodiversity of active BRs. However, traditional methods are labor-intensive, time-consuming, and less sensitive. Here, we present a facile screening strategy for discovering and identifying novel BRs from plant tissues based on ultra performance liquid chromatography-mass spectrometry (UPLC-MS). A total of 14 potential BRs were discovered from only 1 g of rice tissues and structurally elucidated by following a MS-based clue, acquired through multiple reaction monitoring (MRM) data-dependent enhanced product ion (EPI) scan, high resolution MS, and MS survey-dependent MS/MS. One of the 14 candidates was identified as 6-deoxo-28-homotyphasterol, a brand new BR compound that is reported for the first time in the BRs biosynthesis pathway. Detailed comparison with reference standards and quantitative level analysis in rice BRs mutants confirmed the availability of the other candidates. This effective, yet simple method provides an efficient way to find more and more chemically new BR biosynthetic intermediates in plants, which is significant for complementing the biosynthesis and metabolism network of BRs. This strategy may also be used to discover unknown compounds of other plant hormone species as well as their key metabolites

Increased Notch Signaling Enhances Radioresistance of Malignant Stromal Cells Induced by Glioma Stem/ Progenitor Cells.

Host malignant stromal cells induced by glioma stem/progenitor cells were revealed to be more radiation-resistant than the glioma stem/progenitor cells themselves after malignant transformation in nude mice. However, the mechanism underlying this phenomenon remains unclear.Malignant stromal cells induced by glioma stem/progenitor cell 2 (GSC-induced host brain tumor cells, ihBTC2) were isolated and identified from the double color-coded orthotopic glioma nude mouse model. The survival fraction at 2 Gy (SF2) was used to evaluate the radiation resistance of ihBTC2, the human glioma stem/progenitor cell line SU3 and its radiation-resistant sub-strain SU3-5R and the rat C6 glioma cell line. The mRNA of Notch 1 and Hes1 from ihBTC2 cells were detected using qPCR before and after 4 Gy radiation. The expression of the Notch 1, pAkt and Bcl-2 proteins were investigated by Western blot. To confirm the role of the Notch pathway in the radiation resistance of ihBTC2, Notch signaling blocker gamma secretase inhibitors (GSIs) were used.The ihBTC2 cells had malignant phenotypes, such as infinite proliferation, hyperpentaploid karyotype, tumorigenesis in nude mice and expression of protein markers of oligodendroglia cells. The SF2 of ihBTC2 cells was significantly higher than that of any other cell line (P<0.05, n = 3). The expression of Notch 1 and Hes1 mRNAs from ihBTC2 cells was significantly increased after radiation. Moreover, the Notch 1, pAkt and Bcl-2 proteins were significantly increased after radiation (P<0.05, n = 3). Inhibition of Notch signaling markedly enhanced the radiosensitivity of ihBTC2 cells.In an orthotopic glioma model, the malignant transformation of host stromal cells was induced by glioma stem/progenitor cells. IhBTC2 cells are more radiation-resistant than the glioma stem/progenitor cells, which may be mediated by activation of the Notch signaling pathway