Context: The unavailability of target-specific antiviral drugs for SARS-CoV-2 viral infection kindled the motivation to virtually design derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide as potential antiviral inhibitors against the concerned virus. The molecular docking and molecular dynamic results revealed that the reported derivatives have a potential to act as antiviral drug against SARS-CoV-2. The reported hit compounds can be considered for in vitro and in vivo analyses.
Methods: Fragment-based drug designing was used to model the derivatives. Furthermore, DFT simulations were carried out using B3LYP/6-311G** basis set. Docking simulations were performed by using a combination of empirical free energy force field with a Lamarckian genetic algorithm under AutoDock 4.2. By the application of AMBER14 force field and SPCE water model, molecular dynamic simulations and MM-PBSA were calculated for 100 ns.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10074334 | PMC |
| http://dx.doi.org/10.1007/s00894-023-05535-2 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Vintages for New Fashion: Red-Shifted Photoswitching via the Triplet-Photoreaction Channel with Charge-Transfer Complex Sensitizers.
J Am Chem Soc
January 2025
Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Feringa Nobel Prize Scientist Joint Research Center, School of Chemistry and Molecular Engineering, Frontiers Center for Materiobiology and Dynamic Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China.
Triplet-sensitization has been proven invaluable for creating photoswitches operated over a full visible-light spectrum. While designing efficient triplet-sensitizers is crucial for establishing visible-light photochromism, it remains an appealing yet challenging task. In this work, we propose a versatile strategy to fabricate triplet-sensitizers with intermolecular charge-transfer complexes (CTCs).
View Article and Find Full Text PDFKetogenesis supports hepatic polyunsaturated fatty acid homeostasis via fatty acid elongation.
Sci Adv
January 2025
Division of Molecular Medicine, Department of Medicine, University of Minnesota Medical School, Minneapolis, MN, USA.
Ketogenesis is a dynamic metabolic conduit supporting hepatic fat oxidation particularly when carbohydrates are in short supply. Ketone bodies may be recycled into anabolic substrates, but a physiological role for this process has not been identified. Here, we use mass spectrometry-based C-isotope tracing and shotgun lipidomics to establish a link between hepatic ketogenesis and lipid anabolism.
View Article and Find Full Text PDFSubunit-specific conductance of single homomeric and heteromeric HCN pacemaker channels at femtosiemens resolution.
Proc Natl Acad Sci U S A
February 2025
Institut für Physiologie II, Universitätsklinikum Jena, Friedrich-Schiller-Universität Jena, Jena 07740, Germany.
In mammals, the four subunit isoforms HCN1-4 assemble to form functional homotetrameric and heterotetrameric hyperpolarization-activated cyclic nucleotide-modulated (HCN) ion channels. Despite the outstanding relevance of HCN channels for organisms, including generating electrical rhythmicity in cardiac pacemaker cells and diverse types of brain neurons, key channel properties are still elusive. In particular, the unitary conductance, of HCN channels is highly controversial.
View Article and Find Full Text PDFCyanobacteria and Chloroflexota cooperate to structure light-responsive biofilms.
Proc Natl Acad Sci U S A
February 2025
Department of Biosphere Sciences and Engineering, Carnegie Institution for Science, Stanford, CA 94305.
Microbial mats are stratified communities often dominated by unicellular and filamentous phototrophs within an exopolymer matrix. It is challenging to quantify the dynamic responses of community members in situ as they experience steep gradients and rapid fluctuations of light. To address this, we developed a binary consortium using two representative isolates from hot spring mats: the unicellular oxygenic phototrophic cyanobacterium OS-B' (Syn OS-B') and the filamentous anoxygenic phototroph MS-CIW-1 (Chfl MS-1).
View Article and Find Full Text PDFProteomic Analysis of Unicellular Cyanobacterium ATCC 51142 under Extended Light or Dark Growth.
J Proteome Res
January 2025
Department of Comparative Pathobiology, Purdue University, West Lafayette, Indiana 47907, United States.
The daily light-dark cycle is a recurrent and predictable environmental phenomenon to which many organisms, including cyanobacteria, have evolved to adapt. Understanding how cyanobacteria alter their metabolic attributes in response to subjective light or dark growth may provide key features for developing strains with improved photosynthetic efficiency and applications in enhanced carbon sequestration and renewable energy. Here, we undertook a label-free proteomic approach to investigate the effect of extended light (LL) or extended dark (DD) conditions on the unicellular cyanobacterium ATCC 51142.
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!