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71.
Xiaona Wen Yu-Chuan Ou Galina Bogatcheva Giju Thomas Anita Mahadevan-Jansen Bhuminder Singh Eugene C. Lin Rizia Bardhan 《Chemical science》2020,11(36):9863
Rapid and accurate response to targeted therapies is critical to differentiate tumors that are resistant to treatment early in the regimen. In this work, we demonstrate a rapid, noninvasive, and label-free approach to evaluate treatment response to molecular inhibitors in breast cancer (BC) cells with Raman spectroscopy (RS). Metabolic reprogramming in BC was probed with RS and multivariate analysis was applied to classify the cells into responsive or nonresponsive groups as a function of drug dosage, drug type, and cell type. Metabolites identified with RS were then validated with mass spectrometry (MS). We treated triple-negative BC cells with Trametinib, an inhibitor of the extracellular-signal-regulated kinase (ERK) pathway. Changes measured with both RS and MS corresponding to membrane phospholipids, amino acids, lipids and fatty acids indicated that these BC cells were responsive to treatment. Comparatively, minimal metabolic changes were observed post-treatment with Alpelisib, an inhibitor of the mammalian target of rapamycin (mTOR) pathway, indicating treatment resistance. These findings were corroborated with cell viability assay and immunoblotting. We also showed estrogen receptor-positive MCF-7 cells were nonresponsive to Trametinib with minimal metabolic and viability changes. Our findings support that oncometabolites identified with RS will ultimately enable rapid drug screening in patients ensuring patients receive the most effective treatment at the earliest time point.Rapid and accurate response to targeted therapies is critical to differentiate tumors that are resistant to treatment early in the regimen. 相似文献
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73.
The solvothermal reaction of CuCl(2).2H(2)O with pyridine-4-thiol and ethanol yielded a novel photoluminescent 3-D polymeric complex with an interesting decorated diamondoid network that is constructed of decanuclear copper(I) cluster units and mu(4)-Cl ligands. The in situ generation of CuSO(4).5H(2)O implies the spontaneous occurrence of desulfurization and redox reactions in the present system. 相似文献
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76.
Mingjian Wen Samuel M. Blau Evan Walter Clark Spotte-Smith Shyam Dwaraknath Kristin A. Persson 《Chemical science》2021,12(5):1858
A broad collection of technologies, including e.g. drug metabolism, biofuel combustion, photochemical decontamination of water, and interfacial passivation in energy production/storage systems rely on chemical processes that involve bond-breaking molecular reactions. In this context, a fundamental thermodynamic property of interest is the bond dissociation energy (BDE) which measures the strength of a chemical bond. Fast and accurate prediction of BDEs for arbitrary molecules would lay the groundwork for data-driven projections of complex reaction cascades and hence a deeper understanding of these critical chemical processes and, ultimately, how to reverse design them. In this paper, we propose a chemically inspired graph neural network machine learning model, BonDNet, for the rapid and accurate prediction of BDEs. BonDNet maps the difference between the molecular representations of the reactants and products to the reaction BDE. Because of the use of this difference representation and the introduction of global features, including molecular charge, it is the first machine learning model capable of predicting both homolytic and heterolytic BDEs for molecules of any charge. To test the model, we have constructed a dataset of both homolytic and heterolytic BDEs for neutral and charged (−1 and +1) molecules. BonDNet achieves a mean absolute error (MAE) of 0.022 eV for unseen test data, significantly below chemical accuracy (0.043 eV). Besides the ability to handle complex bond dissociation reactions that no previous model could consider, BonDNet distinguishes itself even in only predicting homolytic BDEs for neutral molecules; it achieves an MAE of 0.020 eV on the PubChem BDE dataset, a 20% improvement over the previous best performing model. We gain additional insight into the model''s predictions by analyzing the patterns in the features representing the molecules and the bond dissociation reactions, which are qualitatively consistent with chemical rules and intuition. BonDNet is just one application of our general approach to representing and learning chemical reactivity, and it could be easily extended to the prediction of other reaction properties in the future.Prediction of bond dissociation energies for charged molecules with a graph neural network enabled by global molecular features and reaction difference features between products and reactants. 相似文献
77.
Jo‐Nan Chen Fang‐Ming Hsu Hui‐Chun Wang Chung‐Wen Wu Pao‐Swu Cheng Wen‐Liang Tsai 《中国化学会会志》2006,53(4):931-938
Four series of compounds 11?50 containing terminal alicyclic rings such as cyclohexylmethyl, cyclopentylmethyl, cyclobutylmethyl, and cyclopropylmethyl rings were synthesized and their liquid crystal behavior studied. The ring size and the length of flexible alkoxy chain influence the phase formation in different ways. While the smaller ring and the shorter alkoxy chain tend to favor the formation of the N phase, the larger ring and the longer alkoxy chain tend to favor the formation of the SmC phase. All the compounds except 11 and 21 exhibit SmA phases. The widest temperature range of the N, SmA, and SmC phases are found in the compounds 41 , 46 , and 20 , respectively, which are 75 °C for 41 , 115 °C for 46 , and 100 °C for 20 . 相似文献
78.
Y. H. Wen S. Lahiri Z. Qin X. L. Wu W. S. Liu 《Journal of Radioanalytical and Nuclear Chemistry》2002,253(2):263-265
An attempt has been made to develop a radiochemical methodology for the decontamination of a trace amount of radioactive cesium from a bulk amount of natural NaCl by liquid-liquid extraction (LLX). Open chain crown ethers, of amide type, namely, N,N,N",N"-tetraphenyl-3,6-dioxaoctanediamide (TDD), N,N,N",N"-tetraphenyl-3,6,9-trioxaundecanediamide and N,N"-dinaphthyl-N,N"-diphenyl-3,6-dioxaoctanediamide (DDD) have been chosen for this purpose. The separation factor between Cs and Na is the highest when 10-4M TDD dissolved in nitrobenzene is used as extractant and 0.4M picric acid at pH 5.0 is used as aqueous phase. About 60% Cs is extracted in this condition in a single run. 相似文献
79.
A short and efficient synthesis of 2'-O-methoxyethylguanosine (8) is described. Central to this strategy is the development of a novel silicon-based protecting group (MDPSCl(2), 2) used to protect the 3',5'-hydroxyl groups of the ribose. Silylation of guanosine with 2 proceeded with excellent regioselectivity and in 79% yield. Alkylation of the 2'-hydroxyl group of 6 proceeded with methoxyethyl bromide and NaHMDS and afforded compound 7 in 85% yield, without any noticeable cleavage of the silyl protecting group and without the need to protect the guanine base moiety. Finally, deprotection of 7 was achieved using TBAF and produced 8 in 97% yield. 相似文献
80.
Wen Xu Guoqun Liu Gang Xue Wentao Yu 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):m436-m438
The crystal structure of the title compound, (C16H36N)[Ni(C3S5)2], is isomorphous with that of the corresponding Pt complex but different from the structures reported for compounds of the same chemical composition, and so provides a new crystalline phase of this complex. The nickel complex anion has good planarity and lies on a crystallographic inversion centre. There is disorder in the two terminal C atoms of two of the butyl chains of the tetra‐n‐butylammonium cation, the N atom of which is located on a twofold axis. 相似文献