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Structural Bioinformatics

Structural Bioinformatics. Structural Bioinformatics. A subset of Bioinformatics concerned with the of biological structures - proteins, DNA, RNA, ligands etc. It is the first major effort to show the application of Bioinformatics on Macromolecular structure prediction,

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Structural Bioinformatics

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  1. Structural Bioinformatics

  2. Structural Bioinformatics • A subset of Bioinformatics concerned with the of biological structures - proteins, DNA, RNA, ligands etc. • It is the first major effort to show the application of Bioinformatics on • Macromolecular structure prediction, • How macromolecules carry out cellular functions, • How bioinformatics can improve health care system by accelerating diagnostic procedure of diseases and drug discovery.

  3. Discovery And Design of Drugs

  4. Structural BioinformaticsinDrug Discovery • It is one of the most promising area of application for Bioinformatics research. • The process of drug discovery involves • Identification, • Synthesis, • Characterization, • Screening, and • Assay of candidates for therapeutic efficacy. • So this is the end-to-end process of designing pharmaceutical agents to prevent and/or cure human disease

  5. Interesting facts... • Over 90% of drugs entering clinical trials fail to make it to market • The average cost to bring a new drug to market is estimated at $770 million

  6. Impact of Structural Bioinformatics on Drug Discovery Speeds up key steps in Drug discovery process by combining • bioinformatics, • structural biology, and • structure-based drug design

  7. Identifying Targets

  8. Human Genome polysaccharides nucleic acids • Toxicity, specificity and difficulty in designing Potent Inhibitor……eliminate • Polysaccharides • Lipids • Nucleic acids proteins lipids

  9. Human Genome proteins Proteins with Binding Site Protein: Ion channels Receptors Enzymes

  10. Relating targets to disease... Analysis of Pharma industry reveals: • Over 400 proteins used as drug targets • Sequence analysis of these proteins shows that most targets fall within a few major gene families (GPCRs- Guanine Nucleotide Binding-Protein Coupled Receptors, kinases, proteases and peptidases) Fig. Fauman et al.

  11. ? Drug Design Ligand based Structure based

  12. Target (structure) based drug design • Receptor structure is known • Mechanism is known • Ligandsand their biological activities are known/ unknown Ligand (analog) based drug design • Receptor structure is not known • Mechanism is known/ unknown • Ligandsand their biological activities are known

  13. Bringing a New Drug to Market 1 compound approved Review and approval by Food & Drug Administration Phase III: Confirms effectiveness and monitors adverse reactions from long-term use in 1,000 to5,000 patient volunteers. Phase II: Assesses effectiveness and looks for side effects in 100 to 500 patient volunteers. Phase I: Evaluates safety and dosage in 20 to 100 healthy human volunteers. 5,000 compounds evaluated Discovery and preclininal testing: Compounds are identified and evaluated in laboratory and animal studies for safety, biological activity, and formulation. 0 2 4 6 8 10 12 14 Years 16 Source: Tufts Center for the Study of Drug Development

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