Identification of novel NAD(P)H dehydrogenase [quinone] 1 antagonist using computational approaches.
Drug Design
Drug Evaluation, Preclinical
Enzyme Inhibitors
/ chemistry
Hydrogen Bonding
Hydrophobic and Hydrophilic Interactions
Models, Molecular
Molecular Docking Simulation
NADPH Dehydrogenase
/ antagonists & inhibitors
Quantitative Structure-Activity Relationship
Reproducibility of Results
Thermodynamics
3D-QSAR
MDS
NQO1
cancer and MM/GBSA
induced fit docking (IFD)
pharmacophore modeling
virtual screening
Journal
Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176
Informations de publication
Date de publication:
02 2020
02 2020
Historique:
pubmed:
27
2
2019
medline:
29
12
2020
entrez:
27
2
2019
Statut:
ppublish
Résumé
NAD(P)H: quinone oxidoreductase 1 (NQO1) inhibitors are proved as promising therapeutic agents against cancer. This study is to determine potent NAD(P)H-dependent NQO1 inhibitors with new scaffold. Pharmacophore-based three-dimensional (3D) QSAR model has been built based on 45 NQO1 inhibitors reported in the literature. The structure-function correlation coefficient graph represents the relationship between phase activity and phase predicted activity for training and test sets. A QSAR model statistics shows the excellent correlation of the generated model. Pharmacophore hypothesis (AARR) yielded a statistically significant 3D QSASR model with a correlation coefficient of
Identifiants
pubmed: 30806580
doi: 10.1080/07391102.2019.1585291
doi:
Substances chimiques
Enzyme Inhibitors
0
NADPH Dehydrogenase
EC 1.6.99.1
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM