Protein interactions as targets in drug discovery /

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Donev, Rossen
Formato: Electrónico eBook
Idioma:Inglés
Publicado: [Place of publication not identified] : Academic Press, 2020.
Colección:Advances in protein chemistry and structural biology ; v. 121.
Temas:
Protein-protein interactions.
Drugs > Design.
Protein Interaction Maps
Drug Discovery
Drug Design
Interactions prot�eine-prot�eine.
M�edicaments > Conception.
Drugs > Design
Protein-protein interactions
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front Cover
  • Advances in Protein Chemistry and Structural Biology
  • Protein Interactions as Targets in Drug Discovery
  • Copyright
  • Contents
  • Contributors
  • One
  • Latest trends in structure based drug design with protein targets
  • 1. Introduction
  • 2. Basics of thermodynamics
  • 3. Forces responsible for protein-ligand interactions
  • 4. Receptors of their characteristics
  • 5. Physico-chemical principles of protein-ligand binding
  • 6. Thermodynamic models of receptor-protein-ligand bindings
  • 7. Computational techniques in structure based drug discovery
  • 8. Final words
  • Acknowledgments
  • References
  • Two
  • Computational approaches for identifying potential inhibitors on targeting protein interactions in drug discovery
  • 1. Introduction
  • 2. Protein-ligand and protein-protein interactions in diseases
  • 2.1 Targeting protein-ligand interactions
  • 2.2 Druggable proteome
  • 2.3 Protein-protein interactions: expanding the druggable proteome
  • 3. Computational approaches
  • 3.1 Structure based drug design
  • 3.2 Virtual screening
  • 3.3 Fragment based drug design
  • 3.3.1 Fragment growing
  • 3.3.2 Fragment linking
  • 3.4 Modeling and docking
  • 3.5 Molecular dynamics simulations
  • 3.6 Quantitative structure activity relationship
  • 3.7 Proteochemometric and polypharmacological modeling
  • 4. Applications
  • 4.1 Mimicking Bcl-2 PPIs in cancer
  • 4.1.1 QSAR models
  • 4.1.2 Scaffold hopping
  • 4.2 Inhibitors for RNA polymerase in dengue
  • 4.2.1 Fragment based drug design
  • 4.2.2 Quercetin derivatives as potential inhibitors
  • 4.2.3 Flavonoids as potential inhibitors
  • 4.3 Inhibitors for cYes kinase in cancer
  • 4.3.1 Structure based virtual screening
  • 4.3.2 Structure based (SB) and pharmacophore based (PB) tandem screening
  • 4.3.3 Contest based approach for identifying potential inhibitors of cYes kinase
  • 4.4 Mutation specific inhibitors for EGFR in cancer
  • 5. Conclusions
  • Acknowledgments
  • References
  • Three
  • Role of protein-protein interactions in allosteric drug design for DNA methyltransferases
  • 1. Introduction
  • 2. DNMT family structures
  • 2.1 Domain structures and protein-protein interactions of DNMT1 and DNMT3A
  • 2.2 Allosteric regulations of DNMT1 and DNMT3A involved in the protein-protein interactions
  • 3. Theory and methodology
  • 3.1 PSN and MD
  • 3.2 Normal mode analysis of elastic network model
  • 3.3 Perturbation response scanning approach
  • 3.4 Sequence co-evolution
  • 3.5 Identification of allosteric pockets
  • 4. DNMT1
  • 4.1 ANM applications
  • 4.2 GNM applications
  • 4.3 PRS calculations
  • 4.4 PSN with MD simulations
  • 4.5 Coevolutionary analysis
  • 4.6 Potential allosteric pockets
  • 5. DNMT3A
  • 5.1 ANM applications
  • 5.2 GNM applications
  • 5.3 PSN applications
  • 5.4 Coevolutionary analysis
  • 5.5 Allosteric paths
  • 5.6 Potential allosteric pockets
  • 6. Concluding remarks
  • Acknowledgments
  • References
  • Four
  • Physicochemical determinants of antibody-protein interactions

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