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Antitumor studies. Part 1: Design, synthesis, antitumor activity, and AutoDock study of 2-deoxo-2-phenyl-5-deazaflavins and 2-deoxo-2-phenylflavin-5-oxides as a new class of antitumor agents
- Source :
- Bioorganic & Medicinal Chemistry. 15:242-256
- Publication Year :
- 2007
- Publisher :
- Elsevier BV, 2007.
-
Abstract
- Novel 2-deoxo-2-phenyl-5-deazaflavins and 2-deoxo-2-phenylflavin-5-oxides were prepared as a new class of antitumor agents and showed significant antitumor activities against NCI-H 460, HCT 116, A 431, CCRF-HSB-2, andKB cell lines. In vivo investigation, 2-deoxo-10-methyl-2-phenyl-5-deazaflavin exhibited the effective antitumor activity against A 431 human adenocarcinoma cells transplanted subcutaneously into nude mouse. Furthermore, AutoDock study has been done by binding of the flavin analogs into PTK pp60(c-src), where a good correlation between their IC(50) and AutoDock binding free energy was exhibited. In particular, 2-deoxo-2-phenylflavin-5-oxides exhibited the highest potential binding affinity within the binding pocket of PTK.
- Subjects :
- Models, Molecular
Time Factors
Protein Conformation
Stereochemistry
Flavin analog
Clinical Biochemistry
Pharmaceutical Science
Antineoplastic Agents
Stereoisomerism
Ligands
Biochemistry
Structure-Activity Relationship
Nude mouse
In vivo
Cell Line, Tumor
Flavins
Drug Discovery
Humans
Structure–activity relationship
Computer Simulation
antitumor activity
Binding site
Molecular Biology
IC50
Cell Proliferation
Binding Sites
Molecular Structure
biology
Chemistry
Organic Chemistry
Oxides
protein tyrosine kinase
AutoDock
biology.organism_classification
Protein Structure, Tertiary
Cell culture
Drug Design
Molecular Medicine
Drug Screening Assays, Antitumor
Subjects
Details
- ISSN :
- 09680896
- Volume :
- 15
- Database :
- OpenAIRE
- Journal :
- Bioorganic & Medicinal Chemistry
- Accession number :
- edsair.doi.dedup.....17a66df66ec8706a5459b29d6dbbfb19