Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation
Computational Biology
[키워드] 3CL-Pro
adopted
analyzed
antiviral drug
approach
AutoDock
binding
caused
chemotypes
Compound
compounds
computation
conformational
coronavirus
coronavirus diseases
COVID-19
COVID-19 pandemic
crystal structures
crystallographic structure
demonstrated
develop
deviation
Diversity
docking
drug candidate
effective
FDA-approved drug
fluctuation
Frame
global effort
globe
Gromacs
High-resolution
identification
in silico
indicated
inhibitor
insight
interval
library
Ligand
ligands
main protease
molecular docking
Molecular dynamics simulation
molecular target
MPro
oral bioavailability
other molecules
over
parameters
performed
pharmacokinetic
Physicochemical properties
predicted
profiles
protease
protein-ligand
protein-ligand interaction
protein-ligand interactions
Result
RMSD
RMSF
Safe
SARS-CoV-2
selected
small molecule
target protein
the SARS-CoV-2
the SARS-CoV-2 virus
Toxicity
trajectory
treat
Vina
viral disease
Virtual screening
while
X-ray crystallographic structure
[DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology
[DOI] 10.7717/peerj.11261 PMC 바로가기 [Article Type] Computational Biology