Network metrics, structural dynamics and density functional theory calculations identified a novel Ursodeoxycholic Acid derivative against therapeutic target Parkin for Parkinson's disease.
Comput Struct Biotechnol J
; 20: 4271-4287, 2022.
Article
em En
| MEDLINE
| ID: mdl-36051887
ADMET, Absorption, Distribution, Metabolism, Excretion, Toxicity; AI, Artificial Intelligence; BBB, Blood Brain Barrier; Biomarker; CS, Confidence Scores; DFT, Density Functional Theory; DL, Deep Learning; Docking; FEA, Functional Enrichment Analysis; GI, Gasto-Intestinal; GIN, Gene Interaction Network; GO, Gene Ontology; HOMO, Highest Occupied Molecular Orbital; IC, Inhibition Constant; LB, Lewy Bodies; LD, Lethal Dose; LUMO, Lowest Unoccupied Molecular Orbital; Ligand optimization; MDS, Molecular Dynamics Simulation; ML, Machine Learning; MMP, Mitochondrial Membrane Potential; Neurodegenerative disorder; PD, Parkinson's Disease; RMSD, Root Means Square Deviation; RMSF, Root Means Square Fluctuation; Rg, Radius of Gyration; SNpc, Substantia Nigra pars compacta; Simulation; Systems biology; TPSA, Total Polar Surface Area; UDCA, Ursodeoxycholic Acid
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article