In this paper, we describe the synthesis and crystal structure analysis of N-acetyl-2,4-[diphenyl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4'-acetyl-2'-(acetylamino)-4',9-dihydro-[1',3',4']-thiadiazole ( and N-acetyl- 2,4-[bis(-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4'-acetyl-2'-(acetylamino)-4',9-dihydro-[1',3',4']-thiadiazole ). The title compounds and are characterized by 1D NMR and single crystal x-ray diffraction analysis. Non-covalent interactions in a molecule were identified by Hirshfeld surface (d contacts and 2D fingerprint plot) analysis. In addition, the existence of chalcogen bond (S•••O bond) in the molecular structures ( and ) are described by NCI-RDG and QTAIM analysis. NBO analysis is employed to describe the orbital interactions and electron transfer between sulfur and oxygen atoms. Molecular docking is carried out for compounds and with COVID-19 viral protein SARS-nCoV-2 M (PDB ID: 6LU7).
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8888462 | PMC |
| http://dx.doi.org/10.1016/j.molstruc.2022.132747 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structure-function analysis of carrier protein-dependent 2-sulfamoylacetyl transferase in the biosynthesis of altemicidin.
Nat Commun
December 2024
Graduate School of Pharmaceutical Sciences, The University of Tokyo, Tokyo, Japan.
The general control non-repressible 5 (GCN5)-related N-acetyltransferase (GNAT) SbzI, in the biosynthesis of the sulfonamide antibiotic altemicidin, catalyzes the transfer of the 2-sulfamoylacetyl (2-SA) moiety onto 6-azatetrahydroindane dinucleotide. While most GNAT superfamily utilize acyl-coenzyme A (acyl-CoA) as substrates, SbzI recognizes a carrier-protein (CP)-tethered 2-SA substrate. Moreover, SbzI is the only naturally occurring enzyme that catalyzes the direct incorporation of sulfonamide, a valuable pharmacophore in medicinal chemistry.
View Article and Find Full Text PDFFunctional anatomy of zinc finger antiviral protein complexes.
Nat Commun
December 2024
Laboratory of Retrovirology, The Rockefeller University, New York, NY, 10065, USA.
ZAP is an antiviral protein that binds to and depletes viral RNA, which is often distinguished from vertebrate host RNA by its elevated CpG content. Two ZAP cofactors, TRIM25 and KHNYN, have activities that are poorly understood. Here, we show that functional interactions between ZAP, TRIM25 and KHNYN involve multiple domains of each protein, and that the ability of TRIM25 to multimerize via its RING domain augments ZAP activity and specificity.
View Article and Find Full Text PDFFacile synthesis of nanoporous Mg crystalline structure by organic solvent-based reduction for solid-state hydrogen storage.
Nat Commun
December 2024
Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
Nanoporous metals have unique potentials for energy applications with a high surface area despite the percolating structure. Yet, a highly corrosive environment is required for the synthesis of porous metals with conventional dealloying methods, limiting the large-scale fabrication of porous structures for reactive metals. In this study, we synthesize a highly reactive Mg nanoporous system through a facile organic solution-based approach without any harsh etching.
View Article and Find Full Text PDFAn adenosine analog shows high antiviral potency against coronavirus and arenavirus mainly through an unusual base pairing mode.
Nat Commun
December 2024
Division of Life Sciences and Medicine, University of Science and Technology of China, Hefei, Anhui, China.
By targeting the essential viral RNA-dependent RNA polymerase (RdRP), nucleoside analogs (NAs) have exhibited great potential in antiviral therapy for RNA virus-related diseases. However, most ribose-modified NAs do not present broad-spectrum features, likely due to differences in ribose-RdRP interactions across virus families. Here, we show that HNC-1664, an adenosine analog with modifications both in ribose and base, has broad-spectrum antiviral activity against positive-strand coronaviruses and negative-strand arenaviruses.
View Article and Find Full Text PDFStructural Color Contact Lenses from Cholesteric Cellulose Liquid Crystals.
Small Methods
December 2024
Institute of Translational Medicine, Nanjing Drum Tower Hospital, School of Biological Science and Medical Engineering, Southeast University, Nanjing, 210096, China.
Colored contact lenses have gained popularity among young individuals owing to their ability to alter the appearance of the wearer's eyes. However, conventional lenses containing chemical dyes are susceptible to detachment of the pigment layer, which can lead to corneal damage. In this research, a novel cellulose-based structural color contact lens (SCCL) is presented that enhances aesthetic appeal via a cholesteric liquid crystal (CLC) layer.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!