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DrugBank: Uses and Protocol - Introduction to DrugBank: DrugBank is a comprehensive, freely accessible bioinformatics and cheminformatics database that combines detailed drug data with information on drug targets. It is widely used in drug discovery, pharmacology, bioinformatics, systems biology, and clinical research.
DrugBank integrates:
• Chemical information
• Pharmacological data
• Drug–target interactions
• Genomic, proteomic, and pathway data
It is developed and maintained by the University of Alberta, Canada, and is considered one of the most authoritative drug databases globally.
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Types of Data in DrugBank
DrugBank contains information on:
• Approved drugs
• Experimental drugs
• Investigational drugs
• Nutraceuticals
• Illicit drugs
• Withdrawn drugs
Each drug entry includes:
• Chemical structure
• Molecular formula and weight
• Pharmacodynamics and pharmacokinetics
• Drug targets, enzymes, transporters, and carriers
• ADMET properties
• Drug–drug interactions
• Pathways and mechanisms of action
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Uses of DrugBank
1. Drug Discovery and Development
• Identification of novel drug targets
• Analysis of drug–target interactions
• Lead compound optimization
• Understanding mechanism of action (MoA)
2. Drug Repurposing
• Finding new therapeutic uses for existing drugs
• Comparing drug targets across diseases
• Cost-effective alternative to de novo drug discovery
3. Pharmacology and Toxicology
• Study of drug metabolism and excretion
• Identification of enzymes involved in drug biotransformation
• Prediction of adverse drug reactions
4. Bioinformatics and Systems Biology
• Integration of drugs with gene and protein networks
• Pathway-based drug analysis
• Target-based virtual screening
5. Clinical and Personalized Medicine
• Understanding drug interactions
• Supporting precision medicine approaches
• Aiding clinical decision support systems

4. Targets and Enzymes
• Drug targets (proteins, genes)
• Enzymes involved in metabolism
• Transporters and carriers
• UniProt and PDB links
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Step 4: Drug–Target Interaction Analysis
1. Scroll to the Targets section
2. Select a target protein
3. View:
o Protein sequence
o Function
o Organism
o Pathway involvement
4. Use data for:
o Molecular docking
o Protein–ligand interaction studies
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Step 5: Drug–Drug Interaction Analysis
1. Navigate to Drug Interactions tab
2. Review interacting drugs
3. Identify:
o Contraindications
o Synergistic or antagonistic effects
4. Useful for clinical pharmacology studies
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Step 6: Structure Download for CADD
1. Go to Structure section
2. Download:
o SDF
o MOL
o PDB formats
3. Use in:
o AutoDock
o PyRx
o SwissDock
o Schrödinger tools
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Step 7: Pathway and Network Analysis
• Explore drug involvement in:
o KEGG pathways
o Metabolic and signaling pathways
• Useful for:
o Systems pharmacology
o Network-based drug discovery