About: To shorten the time required to find effective new drugs, like antivirals, a key parameter to consider is membrane permeability, as a compound intended for an intracellular target with poor permeability will have low efficacy. Here, we present a computational model that considers both drug characteristics and membrane properties for the rapid assessment of drugs permeability through the coronavirus envelope and various cellular membranes. We analyze 79 drugs that are considered as potential candidates for the treatment of SARS-CoV-2 and determine their time of permeation in different organelle membranes grouped by viral baits and mammalian processes. The computational results are correlated with experimental data, present in the literature, on bioavailability of the drugs, showing a negative correlation between fast permeation and most promising drugs. This model represents an important tool capable of evaluating how permeability affects the ability of compounds to reach both intended and unintended intracellular targets in an accurate and rapid way. The method is general and flexible and can be employed for a variety of molecules, from small drugs to nanoparticles, as well to a variety of biological membranes.   Goto Sponge  NotDistinct  Permalink

An Entity of Type : fabio:Abstract, within Data Space : covidontheweb.inria.fr associated with source document(s)

AttributesValues
type
value
  • To shorten the time required to find effective new drugs, like antivirals, a key parameter to consider is membrane permeability, as a compound intended for an intracellular target with poor permeability will have low efficacy. Here, we present a computational model that considers both drug characteristics and membrane properties for the rapid assessment of drugs permeability through the coronavirus envelope and various cellular membranes. We analyze 79 drugs that are considered as potential candidates for the treatment of SARS-CoV-2 and determine their time of permeation in different organelle membranes grouped by viral baits and mammalian processes. The computational results are correlated with experimental data, present in the literature, on bioavailability of the drugs, showing a negative correlation between fast permeation and most promising drugs. This model represents an important tool capable of evaluating how permeability affects the ability of compounds to reach both intended and unintended intracellular targets in an accurate and rapid way. The method is general and flexible and can be employed for a variety of molecules, from small drugs to nanoparticles, as well to a variety of biological membranes.
subject
  • Organelles
  • Medicinal chemistry
  • Filters
  • Diffusion
  • Cell anatomy
  • Membrane biology
  • Molecular biology
  • Membrane technology
part of
is abstract of
is hasSource of
Faceted Search & Find service v1.13.91 as of Mar 24 2020


Alternative Linked Data Documents: Sponger | ODE     Content Formats:       RDF       ODATA       Microdata      About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data]
OpenLink Virtuoso version 07.20.3229 as of Jul 10 2020, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (94 GB total memory)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2025 OpenLink Software