An Integrated Covalent Drug Design Workflow using Site-Identification by Ligand Competitive Saturation [PDF]
, 2023 Covalent drug design is an important component in drug discovery. Traditional drugs interact with their target in a reversible equilibrium while irreversible covalent drugs increase the drug-target interaction duration by forming a covalent bond with ...
David J., Weber +5 more
core +2 more sources
Affinity-induced covalent protein-protein ligation via the SpyCatcher-SpyTag interaction
Green Carbon, 2023 Production of economically viable bioethanol is potentially an environmentally and financially worthwhile endeavor. One major source for fermentable sugars is lignocellulose. However, lignocellulosic biomass is difficult to degrade, owing to its inherent
Jacob O. Fierer +6 more
doaj +1 more source
Repurposing Known Drugs as Covalent and Non-Covalent Inhibitors of the SARS-CoV-2 Papain-like Protease [PDF]
, 2020 In the absence of an approved vaccine, developing effective SARS-CoV-2 antivirals is essential to tackle the current pandemic health crisis due to the COVID-19 spread.
Giuseppe Felice, Mangiatordi +3 more
core +1 more source
Non-Covalent Interaction within Catalytic Anionic Donor and Neutral Acceptor to Promote Pd-Catalyzed Distal Site- selective Functionalization of Amines [PDF]
, 2022 C‒H activation of simple molecules to provide corresponding functionalized analogues has gained immense prominence. While this is widely applicable to a range of organic motifs, regioselectivity and most importantly site-selectivity of distal C‒H bonds ...
Adhya, Suresh +5 more
core +2 more sources
Non-Covalent Interactions in Polymers
Polymers, 2023 Non-covalent interactions are one of the key topics in modern chemical science. These inter- and intramolecular weak interactions (e.g., hydrogen, halogen, and chalcogen bonds, stacking interactions and metallophilic contacts) have a significant effect on the properties of polymers.
openaire +2 more sources
An internal thioester in a pathogen surface protein mediates covalent host binding [PDF]
, 2015 This work was supported by the MRC, UK grant MR/K001485 for MW, JME, MR, MJB, USL; the BBSRC, UK grant BB/J00453 and the John Innes Foundation for MJB; the Wellcome Trust Institutional Strategic Support Fund 097831/Z/11/B for AMD; Wellcome Trust/JIF ...
Kan, Su-Yin +41 more
core +1 more source
Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space [PDF]
, 2022 The Non-Covalent Interactions Atlas (www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion.
Jan, Řezáč
core +1 more source
Quantification of the interactions in halide-anion-based imidazolium ionic liquids
Journal of Ionic Liquids, 2022 Non-covalent interactions between constituent ions of ionic liquids (ILs) define their distinctive physicochemical properties and are critical for understanding their micro and bulk structures as well as designing new task-specific ILs.
Deepak K. Pandey +3 more
doaj +1 more source
Key interaction networks: Identifying evolutionarily conserved non-covalent interaction networks across protein families. [PDF]
Protein SciProtein structure (and thus function) is dictated by non-covalent interaction networks. These can be highly evolutionarily conserved across protein families, the members of which can diverge in sequence and evolutionary history.
Yehorova D +3 more
europepmc +2 more sources
Tetrel Interactions from an Interacting Quantum Atoms Perspective
Molecules, 2019 Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting
José Luis Casals-Sainz +3 more
doaj +1 more source