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Diethyl 2,2'-[({2-chloro-5-[(2-eth-oxy-2-oxoeth-yl)(2-methyl-indolin-1-yl)carbamo-yl]phen-yl}sulfon-yl)aza-nedi-yl]di-acetate.
Publication Type: Academic Journal
Source(s): IUCrData [IUCrdata] 2023 Aug 24; Vol. 8 (Pt 8), pp. x230699. Date of Electronic Publication: 2023 Aug 24 (Print Publication: 2023).
Abstract: The majority of the title mol-ecule, C 28 H 34 ClN 3 O 9 S, is disordered over two closely spaced sets of sites; the site occupancy of the major component = 0.542 (3). The conformation of each component is approximately U-shaped with the chloro-benzene...
Cu II Pyrazolyl-Benzimidazole Dinuclear Complexes with Remarkable Antioxidant Activity.
Publication Type: Academic Journal
Source(s): Chembiochem : a European journal of chemical biology [Chembiochem] 2023 Aug 07, pp. e202300331. Date of Electronic Publication: 2023 Aug 07.
Abstract: Three dinuclear coordination complexes generated from 1-n-butyl-2-((5-methyl-1H-pyrazole-3-yl)methyl)-1H-benzimidazole (L), have been synthesized and characterized spectroscopically and structurally by single crystal X-ray diffraction analysis. Reactio...
Ring Opening of Aziridines by Pendant Silanols Allows for Stereospecific Preparations of 1'-Amino-tetrahydrofurans.
Publication Type: Academic Journal
Source(s): The Journal of organic chemistry [J Org Chem] 2023 Jul 07; Vol. 88 (13), pp. 9136-9156. Date of Electronic Publication: 2023 May 30.
Abstract: We have developed a highly stereospecific cyclization of aziridine silanols into 1'-amino-tetrahydrofurans. Our protocol of stirring a substrate with 10 mol % Sc (OTf) 3 and 1 equivalent of NaHCO 3 in CH 2 Cl 2 is mild and compatible with a range of ac...
Synthesis, virtual screening and computational approach of a quinoxaline derivative as potent anti-HIV agent targeting the reverse transcriptase enzyme.
Publication Type: Academic Journal
Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jul; Vol. 41 (11), pp. 5277-5290. Date of Electronic Publication: 2022 Jun 06.
Abstract: Infection by the human immunodeficiency virus still represents a continuous serious concern and a global threat to human health. Due to the appearance of multi-resistant virus strains and the serious adverse side effects of the antiretroviral therapy a...
Fully Reduced and Mixed-Valent Multi-Copper Aggregates Supported by Tetradentate Diamino Bis(thiolate) Ligands.
Publication Type: Academic Journal
Source(s): Inorganic chemistry [Inorg Chem] 2023 Jun 26; Vol. 62 (25), pp. 9854-9871. Date of Electronic Publication: 2023 Jun 13.
Abstract: Tetradentate diamino bis(thiolate) ligands (l-N 2 S 2 (2-)) with saturated linkages between heteroatoms support fully reduced [(Cu(l-N 2 S 2 )) 2 Cu 2 ] complexes that bear relevance as an entry point toward molecules featuring the Cu 2 I Cu 2 ...
Insight into crystal structures and identification of potential styrylthieno[2,3- b ]pyridine-2-carboxamidederivatives against COVID-19 Mpro through structure-guided modeling and simulation approach.
Publication Type: Academic Journal
Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun 15, pp. 1-19. Date of Electronic Publication: 2023 Jun 15.
Abstract: Anti-SARS-CoV-2 drugs are urgently needed to prevent the pandemic and for immunization. Their protease inhibitor treatment for COVID-19 has been used in clinical trials. In Calu-3 and THP1 cells, 3CL SARS-CoV-2 Mpro protease is required for viral expre...
1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1 H )-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach.
Publication Type: Academic Journal
Source(s): Journal of King Saud University. Science [J King Saud Univ Sci] 2023 Jun; Vol. 35 (4), pp. 102628. Date of Electronic Publication: 2023 Mar 04.
Abstract: In the present work, we describe the extraction of a natural product namely 1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1 H )-one, and its structure was confirmed by single crystal X-ray diffraction analysis. The conformations of the 5-, 6-...
Synthesis, structural characterization, antioxidant and antidiabetic activities, DFT calculation, and molecular docking of novel substituted phenolic and heterocyclic compounds.
Publication Type: Academic Journal
Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 4167-4179. Date of Electronic Publication: 2022 Apr 20.
Abstract: The current work describes the preparation of three unexpected compounds: a tetrasubstituted phenolic compound, an isocoumarin, and a pyranopyridine, bearing various substituent groups obtained through the condensation of 6-methyl-4-hydroxypyran-2-one ...
How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?
Publication Type: Academic Journal
Source(s): Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 May 17; Vol. 25 (19), pp. 13359-13375. Date of Electronic Publication: 2023 May 17.
Abstract: Decaphenylbiphenyl (1) and 2,2',4,4',6,6'-hexaphenylbiphenyl (2) are bulky molecules expected to be greatly destabilized by steric crowding. Herein, through a combined experimental and computational approach, we evaluate the molecular energetics of cro...
Synthesis, crystal structure and Hirshfeld surface analysis of ( E )-benzo[ d ][1,3]dioxole-5-carbaldehyde oxime.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 May 16; Vol. 79 (Pt 6), pp. 545-548. Date of Electronic Publication: 2023 May 16 (Print Publication: 2023).
Abstract: The asymmetric unit of the title mol-ecule, C 8 H 7 NO 3 , consists of two mol-ecules differing slightly in conformation and in their inter-molecular inter-actions in the solid. The dihedral angle between the benzene and dioxolane rings is 0.20 (7)° in...