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

    Category: Agriculture and Food Chemistry
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    , Title:

    Absence of Relevant Thermal Conversion of Cannabidiol (CBD) to Tetrahydrocannabinol (THC) in E-Cigarette Vapor and Low-THC Cannabis Smoke

    , Authors: Pascal Hindelang, Andreas Scharinger, Patricia Golombek, Miriam Laible, Sandra Tamosaite, Stephan G. Walch, Dirk W. Lachenmeier

    Extract found to contain search terms

    Introduction: Recent research claimed that cannabidiol (CBD) in commercial electronic cigarette (e-cigarette) liquids can be converted into psychotropic amounts of ∆9

    119
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    Category: Biological and Medicinal Chemistry
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    , Title:

    Discovery of inhibitors of the SARS-CoV-2 S-protein through drug computational drug repurposing

    , Authors: Jaime Rubio-Martínez, Manuel Montejo, Juan J. Pérez-González, Jose M. Granadino-Roldan

    Extract found to contain search terms

    .; Tucker, C.; Oechsle, O.; Smith, D.; Richardson, P. COVID -19: combining antiviral and anti-inflammatory treatments. Lan- cet Infect Dis 2020, 20 (4), 400-402. DOI: 10.1016/S1473-3099(20)30132-8. (12) Kalil, A. C.; Patterson, T. F.; Mehta, A. K.; Tomashek, K. M.; Wolfe, C. R.; Ghazaryan, V.; Marconi, V. C.; Ruiz-Palacios, G. M.; Hsieh, L.; Kline, S.; et al. Baricitinib plus Remdesivir for Hospitalized Adults with Covid -19. N Engl J Med 2021, 384 (9 ), 795-807. DOI: 10.1056/NEJMoa2031994. (13) Cai, Q.; Yang, M.; Liu, D.; Chen, J.; Shu, D.; Xia, J.; Liao, X.; Gu, Y.; Cai, Q.; Yang, Y.; et al. Experimental Treatment with Favipi- ravir for COVID

    14
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    Category: Nanoscience
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    , Title:

    A square nano-array formed by surface aligned self-assembly of a bicontinuous lipid cubic phase

    , Authors: Edward Parsons, Eleonore Mason, Wojciech Góźdź, John Seddon, Nicholas Brooks, Simon Connell, Adam Squires, Arwen Tyler

    Extract found to contain search terms

    These findings represent a route to square arrays of nanofeatures with 2 3 times smaller periodicity (4-9

    35
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    Category: Theoretical and Computational Chemistry
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    , Title:

    Computational molecular modeling of Paxlovid binding

    , Authors: Gordon Chalmers

    Extract found to contain search terms

    This analysis is possible by using a distributional analysis of the docking runs, and in the highest binding modes of each. The non- covalently bound structure in Figures 1(a) or 6 changes into that of covalently bound in Figure 9 , where all poses with scores ≥ 97 are used. The atomic total score distributions are shown in Figure 10. Figure 9 : Covalently bound Nirmatrelvir of the nitrile N40 to the sulfur in Cysteine 145 of Mpro, a thioidimate. The 8146 docking runs with scores ≥ 97 of the covalently bound molecule give atomic score distributions labeled by color. Upon comparing the color coded bound Nirmatrelvir in Figure 9

    13
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    Category: Catalysis
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    , Title:

    Industrial potential of the enzymatic synthesis of nucleoside analogs: Existing challenges and perspectives

    , Authors: Sarah Westarp, Felix Kaspar, Peter Neubauer, Anke Kurreck

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    Engineered Ribosyl-1-Kinase Enables Concise Synthesis of Molnupiravir, an Antiviral for COVID - 19. ACS Cent. Sci. 2021, 7 (12), 1980–1985. https://doi.org/10.1021/acscentsci.1c00608. Engineering enzymes combined with a creative phosphate recycling system allowed the efficient 5 chemoenzymatic synthesis of molnupiravir from simple commodity chemicals. (22) Burke, A. J.; Birmingham, W. R.; Zhuo, Y.; Thorpe, T. W.; Zucoloto da Costa, B.; Crawshaw, R.; Rowles, I.; Finnigan, J. D.; Young, C.; Holgate, G. M.; Muldowney, M. P.; Charnock, S. J.; Lovelock, S. L.; Turner, N. J.; Green, A. P. An Engineered Cytidine Deaminase for Biocatalytic Production of a Key Intermediate of the Covid -19 Antiviral Molnupiravir. J. Am. Chem. Soc. 2022, 144 (9

    11
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    Category: Theoretical and Computational Chemistry
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    , Title:

    Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery

    , Authors: Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jenny Chambers, Nikita Chopra, Chris Higgs, Koushik Kasavajhala, Hubert Li, Prajwal Nandekar, Hideyuki Sato, Edward Miller, Matt Repasky, Steven Jerome

    Extract found to contain search terms

    Deposited PDB structures often have missing segments and sometimes those missing segments prevent the application of all-atom molecular dynamics methods, such as IFD-MD. Among the 28 targets in this study, we found 9 targets without such missing segments: AMPC, DPP4, IGF1R, ITAL, PPARG, PTN1, TRY1, and TRYB1. We superimposed the holo ligand in its bound coordinates onto the apo structures as the template for IFD-MD. The virtual screening results from this experiment are shown in Table 4. Relative to the apo structures for these 9

    709
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    Category: Analytical Chemistry
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    , Title:

    AI-Assisted Fusion of Scanning Electrochemical Microscopy Images Using Novel Soft Probe

    , Authors: Yi-Hong Lin, Chih-Ning Tsai, Po-Feng Chen, Yen-Tzu Lin, Sorour Darvishi, Hubert Girault, Tung-Yi Lin, Mei-Yi Liao, Tzu-En Lin

    Extract found to contain search terms

    The results of line scan experiments were comparable. After scanning several human oral cancer samples, we found that in some cases, the distribution and amount of IL-6 in stage I, II, III oral cancer and normal tissues did not show obvious differences. The reason for this phenomenon was unknown. We inferred that IL-6 was involved in many physiological and pathological processes, including Covid

    10
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    Category: Theoretical and Computational Chemistry
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    , Title:

    Dynamic docking in protein-ligand modeling

    , Authors: Gordon Chalmers

    Extract found to contain search terms

    An oral SARS-Cov-2 Mpro inhibitor clinical candidate for the treatment of Covid -19. Science, 24 December 2021, 1586-1593. DOI: science.org/doi/10.1126/science.abl4784 PMID: 34726479. Making Paxlovid. Retrieved from: https://www.science.org/content/blog-post/making-paxlovid 7. Nirmatrelvir. Molecule PF-07321332. Retrieved from PubChem: https://pubchem.ncbi.nlm.nih.gov/compound/155903259 8. Nirmatrelvir/Mpro complexes: PDB ID 7SI9. Retrieved from the Protein Data Bank: https://www.rcsb.org/structure/7SI9 PDB ID 7VH8. Retrieved from the PDB: https://www.rcsb.org/structure/7VH8 PDB ID 7TEO. Retrieved from the PDB: https://www.rcsb.org/structure/7TE0 9

    18
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    Category: Physical Chemistry
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    , Title:

    Hydrogen bond donors in drug design

    , Authors: Peter Kenny

    Extract found to contain search terms

    Measured hydrogen bond acidity Hydrogen bond donor Type α2 H a Water OH2 0.35 b Methanol OH 0.37 Ethanol OH 0.33 2,2,2-Trifluoroethanol OH 0.57 1,1,1,3,3,3-Hexafluoropropan-2-ol OH 0.77 Perfluoro-t-butanol OH 0.86 Phenol OH 0.60 2-Chlorophenol OH 0.66 c 2,6-Dichlorophenol OH 0.42 c 3-Methylphenol OH 0.58 c 3-Chlorophenol OH 0.69 c 4-Chlorophenol OH 0.67 4-Trifluorophenol OH 0.75 c 4-Methoxyphenol OH 0.63 c 4-Nitrophenol OH 0.82 Acetic acid OH 0.55 Trifluoroacetic acid OH 0.95 Acetone oxime OH 0.43 d Aniline NH2 0.26 b 4-Nitro-N-methylaniline NH 0.37 e N-Methylacetamide NH 0.38 Trifluoroacetamide NH2 0.51 e Acetanilide NH 0.48 e 4-Diethylaminoacetanilide NH 0.32 e 3-Chloro-4-nitroacetanilide NH 0.69 e Thioacetanilide NH 0.51 e Succinimide NH 0.49 f Tetrafluorosuccinimide NH 0.89 f Bistrifluoroacetamide NH 0.71 e 4-Methylbenzenesulfonamide NH2 0.44 e N-Benzyl-4-methylbenzenesufonamide NH 0.40 e Pyrrole NH 0.41 Indole NH 0.44 c 2-(3-Benzoyloxypropyl)-imidazole NH 0.45 c 4-Methylthio-1,2,3-triazole NH 0.60 c 3-(3-Phenylpropyl)-1,2,4-triazole NH 0.63 c Dichloromethane CH2 0.13 b Trichloromethane CH 0.20 1-Heptyne CH 0.13 3,3,3-Trifluoroprop-1-yne CH 0.28 g Cyanoacetylene CH 0.36 g a Taken from [36] unless stated otherwise b Not corrected for number of donor hydrogen atoms c Obtained by applying equation 10 [39] to logKα value reported in [9 ] d From [41] e From [39] f From [38] g From [33] The correlations between HB acidity and the acid dissociation constant (pKa) are typically stronger within structural classes (see Figure 5 in [9 ]) than for structurally-diverse HBDs. Although phenol (pKa = 10.0; α2 H = 0.60; logKα = 2.14) is a significantly weaker acid than acetic acid (pKa = 4.8; α2 H = 0.55; logKα = 2.04) it is slightly stronger HB donor [9

    606
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