137 results for search term: covid-9 in Published Dates: Last week
Category:
Organic Chemistry
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Working Paper
, Title:
Chemoenzymatic Multicomponent Synthesis of Nirmatrelvir
, Authors:
Hans Daniel Preschel, Ruben T. Otte, Ying Zhuo, Rebecca E. Ruscoe, Ashleigh J. Burke, Rachel Cowan, Brendan Horst, Sven Hennig, Elwin Janssen, Anthony Green, Nicholas J. Turner, Eelco Ruijter
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We report a new synthesis of the Covid249
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Category:
Agriculture and Food Chemistry
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Working Paper
, 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
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Introduction: Recent research claimed that cannabidiol (CBD) in commercial electronic cigarette (e-cigarette) liquids can be converted into psychotropic amounts of ∆9119
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Category:
Biological and Medicinal Chemistry
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Working Paper
, 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
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.; 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 COVID14
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Category:
Nanoscience
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Working Paper
, 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
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These findings represent a route to square arrays of nanofeatures with 2 3 times smaller periodicity (4-935
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Category:
Theoretical and Computational Chemistry
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Working Paper
, Title:
Computational molecular modeling of Paxlovid binding
, Authors:
Gordon Chalmers
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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 913
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Category:
Catalysis
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Review
, 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 (911
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Category:
Theoretical and Computational Chemistry
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Working Paper
, 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
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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 9709
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Category:
Analytical Chemistry
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Working Paper
, 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
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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 Covid10
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Category:
Theoretical and Computational Chemistry
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Working Paper
, Title:
Dynamic docking in protein-ligand modeling
, Authors:
Gordon Chalmers
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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 918
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Category:
Physical Chemistry
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Review
, Title:
Hydrogen bond donors in drug design
, Authors:
Peter Kenny
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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 [9606
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