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    178 results for search term: covid-9 in Published Dates: Last week

    Category: Biological and Medicinal Chemistry
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    , Title:

    New insights in the mechanism of the SARS-CoV-2 Mpro inhibition by benzisoselenazolones and diselenides

    , Authors: Luca Sancineto, Francesca Mangiavacchi, Agnieszka Dąbrowska, Agata Pacuła, Magdalena Obieziurska-Fabisiak, Veronica Ceccucci, Cecilia Scimmi, Juan Kong, Yao Zhao, Gianluca Ciancaleoni, Vanessa Nascimento, Bruno Rizzuti, Anna Kula-Pacurar, Haitao Yang, Jacek Ścianowski, Ying Lei, Krzysztof Pyrc, Claudio Santi
    Version 2 posted 12 March 2024

    Extract found to contain search terms

    Jin, Z. et al. Structure of Mpro from COVID -19 virus and discovery of its inhibitors. bioRxiv 2020.02.26.964882 (2020) doi:10.1101/2020.02.26.964882. 5. Nadeem, M. S. et al. Origin, Potential Therapeutic Targets and Treatment for Coronavirus Disease (COVID -19). Pathogens 9 , 307 (2020). 6. Harrison, C. Drug researchers pursue new lines of attack against COVID -19. Nat. Biotechnol. 38, 659–662 (2020). 7. Ghahremanpour, M. M. et al. Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2. ACS Med. Chem. Lett. 11, 2526–2533 (2020). 8. Parnham, M. J. & Sies, H. The early research and development of ebselen. Biochem. Pharmacol. 86, 1248–1253 (2013). 9
    877
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    Category: Organic Chemistry
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    , Title:

    Hydroselenation of Simple Olefins: Elucidating the β-Selenium Radical Effect

    , Authors: Gabriel Phun, Hannah Slocumb, Shaozhen Nie, Kirsten Ruud, Cheyenne Antonio, Filipp Furche, Vy Dong, Xiao-Hui Yang
    Version 1 posted 18 March 2024

    Extract found to contain search terms

    Selenoprotein thioredoxin reductase 1 cata- lyzes several antioxidant and redox processes via selenocyste- ine and cysteine residues through the formation and cleavage of a Se–S bond (Fig. 1A).1 A disulfide bond between neighboring cysteines is generally conformationally unfavorable, but the use of selenocysteine makes the dichalcogen bond viable due to se- lenium’s longer bond lengths.2 Selenoproteins act as bi- omarkers for diseases including cancer and diabetes.3 Recently, abnormal plasma levels of micronutrient selenium were found in patients suffering severe cases of COVID -19.4 In addition to their use in nature, selenides have been incorporated into sev- eral drug targets.5 Ethaselen is a potent thioredoxin reductase 1 inhibitor which has undergone phase I clinical trials (Fig. 1A).6 Selenides are also effective ligands and catalysts; the Zhao lab has established a series of aryl selenide organocatalysts (Fig. 1A) that achieve a variety of stereoselective difunctionaliza- tions.7 In addition to catalysts, selenides often serve as alkyl radical precursors.8 Alkyl selenides tend to exhibit higher sta- bility in comparison to other radical precursors (e.g., halides)9
    96
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    Category: Theoretical and Computational Chemistry
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    , Title:

    PyJCFit: A Non-Linear Regression Random Search Algorithm for Chemistry Data Fitting

    , Authors: Jixin Chen
    Version 2 posted 13 March 2024

    Extract found to contain search terms

    Chem. 2007, 58, 35–55. https://doi.org/10.1146/annurev.physchem.58.032806.104637. (8) Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Optimization by Simulated Annealing. Science (1979) 1983, 220 (4598), 671–680. https://doi.org/10.1126/science.220.4598.671. (9 ) Stanton, J. M. Galton, Pearson, and the Peas: A Brief History of Linear Regression for Statistics Instructors. Journal of Statistics Education 2001, 9 (3). https://doi.org/10.1080/10691898.2001.11910537. (10) Parthasarathy, R. Rapid, Accurate Particle Tracking by Calculation of Radial Symmetry Centers. Nat Methods 2012, 9
    250
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    Category: Organic Chemistry
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    , Title:

    Biocatalytic nucleobase diversification of 4’-thionucleosides and de novo RNA synthesis using 5-ethynyl-4’-thiouridine

    , Authors: Sarah Westarp, Caecilie Benckendorff, Jonas Motter, Viola Röhrs, Yogesh Sanghvi, Peter Neubauer, Jens Kurreck, Anke Kurreck, Gavin Miller
    Version 1 posted 15 March 2024

    Extract found to contain search terms

    This includes targeting DNA replication, transcription, translation, and cell signaling and is exemplified by the privileged and accomplished history of nucleoside analogues developed to fight viruses (e.g., entecavir, sofosbuvir) and cancer (e.g., clofarabine, forodesine).1,2 Additionally, modified nucleoside components can be incorporated within synthetic nucleic acid sequences, providing a cornerstone building block within the emergent field of oligonucleotide therapeutics.3,4 2 Since its foundation in the 1950’s, the field of nucleoside analogue chemistry has continually evolved, delivering generations of landscape defining molecules, including frontline mRNA treatments for COVID -19 containing modified nucleosides.5–8 Furthermore, the recent identification of cGAMP as an agonist for STING activation has led to several nucleoside analogues being developed to act as innate immune modulators.9
    50
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    Category: Chemical Engineering and Industrial Chemistry
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    , Title:

    A review of methane emissions source types and characteristics, rates, and mitigation across U.S. and Canadian cities

    , Authors: Coleman Vollrath, Zhenyu Xing, Chris Hugenholtz, Thomas Barchyn, Jennifer Winter
    Version 1 posted 12 March 2024

    Extract found to contain search terms

    Atmospheric Chemistry and Physics, 20(6), 791 3683-3696. 792 Coburn, S., Alden, C. B., Wright, R., Wendland, G., Rybchuk, A., Seitz, N., ... & Rieker, G. B. (2020). 793 Long Distance Continuous Methane Emissions Monitoring with Dual Frequency Comb Spectroscopy: 794 Deployment and Blind Testing in Complex Emissions Scenarios [arXiv preprint]. arXiv:2009.10853. 795 Covidence (2022). Covidence
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    Category: Analytical Chemistry
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    , Title:

    Characterization of Indoor Atmospheric Nitrogenous Chemicals in Poultry Farms

    , Authors: Xinyang Guo, Rowshon Afroz, Shuang Wu, Kimberly Wong, Valerie Carney, Martin Zuidhof, Joey Saharchuk, Hans Osthoff, Ran Zhao
    Version 1 posted 15 March 2024

    Extract found to contain search terms

    Occupations by Proximity and Indoor/Outdoor488 Work: Relevance to COVID -19 in All Workers and Black/Hispanic Workers. American489 Journal of Preventive Medicine 2021, 60, 621–628.490 (7) Nathanson, T.; Canada. Health Canada; Federal-Provincial Advisory Committee491 on Environmental and Occupational Health (Canada) Indoor air quality in office492 buildings: A technical guide : A report of the federal-provincial advisory committee on493 environmental and occupational health; Health, 1995.494 (8) Toren, K.; Bergdahl, I. A.; Nilsson, T.; Jarvholm, B. Occupational exposure to par-495 20 ticulate air pollution and mortality due to ischaemic heart disease and cerebrovascular496 disease. Occupational and Environmental Medicine 2007, 64, 515–519.497 (9
    26
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    Category: Theoretical and Computational Chemistry
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    , Title:

    AutoTemplate: Enhancing Chemical Reaction Datasets for Machine Learning Applications in Organic Chemistry

    , Authors: Lung-Yi Chen, Yi-Pei Li
    Version 1 posted 15 March 2024

    Extract found to contain search terms

    However, in situations where none of the templates match the reaction, indicating 3 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 Wrong atom-mapping Atom-mapping curated Reactant curatedPresence of false atom (A) Missing reactant fragments Mannich reaction, reaction ID: 51486733 Curated Mannich reaction Expected true Diels–Alder reaction Reaction center (C) Erroneous reaction records Pauson–Khand reaction, reaction ID: 44882622 Expected true Pauson–Khand reaction 2 14 13 O 1 6 5 4 7 8 10 11 O 1 2 3 4 5 6 7 8 9 10 11 O 12 13 14 15 (B) Presence of the atoms that should not exist Diels–Alder, reaction ID: 30743792 9 5 6 7 8 2 3 1 10 11 O 12 O 12 11 10 9 8 7 6 5 4 3 2 1 + 1 2 3 H N 4 5 O 19 18 17 14 15 OH 16 13 12 10 Br 11 8 HO 9 7 6 O 20 1 2 3 N 4 5 6 7 8 HO 9 10 Br11 12 13 14 15 OH 16 17 18 O 19 O 20 21 + 6 O 22 + 1 2 3 H N 4 5 O 19 18 17 14 15 OH 16 13 12 10 Br 11 8 HO 9 7 21 O 20 1 2 3 N 4 5 6 7 8 HO 9 10 Br 11 12 13 14 15 OH 16 17 18 O 19 O 20 21 + H H 4 5 6 7 8 2 3 9 10 11 O 12 O 12 11 10 9 8 7 6 5 4 3 2 + 3 4 5 6 O 12 13 14 15 7 8 9 1011 C 2 O 1 O 1 2 3 4 5 6 7 8 9
    93
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    Category: Theoretical and Computational Chemistry
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    , Title:

    The Development of the QM/MM Interface and Its Application for the on-the-fly QM/MM Nonadiabatic Dynamics in JADE Package: Theory, Implementation and Applications

    , Authors: Haiyi Huang, Jiawei Peng, Feng Long Gu, Zhenggang Lan, Chao Xu
    Version 1 posted 18 March 2024

    Extract found to contain search terms

    Quantum hydrodynamics of coupled electron-nuclear 6 systems. arXiv:2310.08766 2023. 7 (36) Persico, M.; Granucci, G. An overview of nonadiabatic dynamics simulations methods, 8 with focus on the direct approach versus the fitting of potential energy surfaces. Theor. Chem. Acc. 9 2014, 133 (9 ), 1526. 10 (37) Yamada, A.; Okazaki, S. A surface hopping method for chemical reaction dynamics in 11 solution described by diabatic representation: an analysis of tunneling and thermal activation. J. 12 Chem. Phys. 2006, 124 (9
    16
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    Category: Organic Chemistry
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    , Title:

    Synthetic route design & assessment using vectors derived from similarity and complexity

    , Authors: Gareth Howell, Samuel Genheden
    Version 2 posted 15 March 2024

    Extract found to contain search terms

    In 6 order to achieve this transformation regio-selectively, numerous orthogonal protecting groups were 7 required (6 through 9 ), each associated with very-low t. The mesylation step (9 to 10) is an example 8 of a very low efficiency acylation (super-class 2) and the ensuing fluorination (10 to 11) is of low 9 efficiency since only a very small fragment of the target structure is introduced. Removal of the two 10 protecting groups (11 to 12) is of very-high efficiency (the magnitude of this vector is three times 11 greater than vmin). Again, this designation might seem counterintuitive but it is more than negated by 12 the necessary protection steps; the overall range efficiency is low. 13 It is not only protecting groups that hamper range efficiency as shown in Figure 9
    164
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