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Structure-Based Drug Design Techniques
- 1. STRUCTURE-BASED DRUG DESIGN PRESENTING BY S.SUBASRI. |||-BSC BIOTECH SEETHALAKSHMI RAMASWAMI COLLEGE,TRICHY
- 2. LEARN ABOUT ? • Structure based designing • 3D pharmacophore • Pharmacophore mapping • ADME database
- 3. STRUCTURE BASED SCREENING It is a computational approach used in the pharmaceutical industry to develop new drug. • It involves analyzing the 3D structure of a biological target, • such as a protein or enzyme, and designing small molecules that can interact with the target • specific way to modulate its activity Uses:- • computational modeling to understand the target’s structure and interactions. • By designing molecules that fit precisely into the target’s active site or binding. • researchers can create more effective and selective drugs with reduced side effects.
- 4. WORK OF STRUCTURE-BASED DRUG DESIGN
- 5. 3D PHARMACOPHORE • Three-dimensional ensembles of chemically defined interactions of a ligand in its bioactive conformation. • Important for a molecule to interact with a biological target, such as a receptor or enzyme. • Properties like hydrogen bond donors, hydrogen bond acceptors, hydrophobic regions, and aromatic rings. • Creating a 3D pharmacophore model helps in drug design and virtual screening by identifying compounds • have similar 3D arrangements of features for discovery of potential drug designing.
- 7. PHARMACOPHORE MAPPING • Pharmacophore mapping is a computational technique used in drug discovery and molecular modeling to identify or design molecules (ligands) that match a specific pharmacophore model. • A pharmacophore is a representation of the essential chemical features • spatial arrangements required for a molecule to interact with a biological target • such as a receptor or enzyme.
- 8. PROCESS OF PHARMACOPHORE MAPPING Pharmacophore model Virtual screening Scoring and ranking Hit selection
- 9. ADME DATABASE • An online database service that specializes in pharmacokinetic information. • It contains more than 130,000 data on metabolizing enzymes. • transporters involved in drug absorption, distribution, metabolism and excretion • ADME,” are the internal processes that describe how a drug moves throughout and is processed by the body.
- 10. • Drugbank.com is a convenient secondary database to look up drug properties, references, etc. • Such database are valuable for drug discovery, development and safety assessment.