Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro
SARS-CoV-2-Mpro에 대한 유사 잠재적 항바이러스 해양 알칼로이드를 찾기 위한 통합 생물정보학-화학정보학 접근
Article
[키워드] acute respiratory syndrome
acute respiratory syndrome coronavirus
acute respiratory syndrome coronavirus-2
added
Alpha
analyzed
Antiviral
antiviral marine alkaloids
approach
ATB
AutoDock
B.1.1.529
B.1.1.7
B.1.351
B.1.617.2
Beta
binding energy
candidate
carried
complex
complexes
contagious
Coronavirus-2
darunavir
docking
docking study
drug
drug-likeness
drug-likeness profiles prediction
Entropy
enzyme
exhibit
free energy
H-bond
highest
Initially
investigated
Ligand
literature review
Lopinavir
lowest
MD simulation
MM/PBSA
molecular
molecular docking
molecular docking simulation
molecular dynamics
Molecular mechanics
Molecular Orbital
morbidity
morbidity and mortality
MPro
omicron
pharmacokinetics
pharmacological
physicochemical
predicted
profile
profiles
protease
Protein
Protein Data Bank
retrieved
RMSD
RMSF
SARS-CoV-2
SARS-COV-2 infection
SARS-CoV-2 main protease
selected
Severe acute respiratory syndrome
severe acute respiratory syndrome Coronavirus
severe acute respiratory syndrome coronavirus-2-Mpro.
surface area
thermodynamic
Topology
Toxicity
variants
Virtual screening
were assessed
were recorded
[DOI] 10.1002/prot.26341 PMC 바로가기 [Article Type] Article
[DOI] 10.1002/prot.26341 PMC 바로가기 [Article Type] Article