Lecture 1 –Introduction to drug design and development
- 1. Lecture 1 –Introduction to drug design and development BTT- 516– Drug Designing and Development
- 2. Unit-A: Drug Design and Development •Introduction to drug design and development , History of drug designing, Rational drug design, Types of drug design- structure based and ligand based , Active site identification, Computer aided drug design. Unit-B: Drug target and identification •Drug Targets and Target identification , Drug target classification- DNA, RNA, Protein modifications/events, Post translational and processing enzymes, G protein coupled receptors (monomeric transmembraneproteins), Small molecule receptors and neuropeptide receptors, Ion channels,(monomeric multi transmembrane proteins), Proteins, transporters (multitransmembrane proteins). Unit-C: Pharmacophore and its modeling •Pharmacophore and its modeling, QSAR and its types, Developing QSAR, Molecular descriptors, SAR paradox and concept of force field, Lennard-Jones Potential , Evaluation of QSAR model and virtual screening , Applications of QSAR, basics of Chemoinformatics, Homology modeling. Unit-D: Computer aided drug designing •Computer aided drug design(CADD), Molecular docking, Different models for docking , Scoring function for docking, Comparative modeling Receptor fitting and receptor mapping. Syllabus
- 3. Topics to be covered today 1.Introduction to Drug designing and development –definition, history 2. Stages of New drug synthesis 3. Properties of an Ideal drug 4. Role of Bioinformatics in drug discovery 5. Homework
- 4. In the past most of drugs have been discovered by identifying the active ingredient from traditional remedies. Now we know that diseases are controlled at molecular and physiological levels. Also shape of molecules at atomic level are well known. Information of Human genome Introduction
- 6. Drug: Drug is any chemical substance that affects the functioning of living things and the organisms (such as bacteria, fungi, and viruses) that infect them. Pharmacology, the science of drugs, deals with all aspects of drugs in medicine, including their mechanism of action, physical and chemical properties, metabolism, therapeutics, and toxicity Discovery Phase: Identification of a new chemical/molecule as a potential therapeutic agent Development Phase: Compounds is tested for safety and for one or more clinical indication, and in suitable formulations and dosage form. Introduction to drug design and development
- 8. Stages of New drug synthesis Drug Discovery: Molecules are chosen on the basis of their pharmacological properties. Pre-clinical development: Non human studies, e.g. toxicity testing, pharmacokinetic analysis and formulation Clinical development: The selected compound is selected for efficacy and side effects
- 10. Properties of Ideal drug 1) It should not disturb the psychological processes 2) It should apply only at the place wanted. 3) It should be harmless to hosts but should destroy harmful Microbes 4) It should have minimum side effects Lipinski's rule states that, in general, an orally active drug has no more than one violation of the following criteria: •Molecular mass less than 500 Dalton •High lipophilicity (expressed as LogP less than 5) •Less than 5 hydrogen bond donors •Less than 10 hydrogen bond acceptors •Molar refractivity should be between 40-130 Lipinski's rule of five: it is given by Christopher A. Lipinski in 1997, It is also known as Pfizer's rule of five or simply the rule of five (RO5), is a rule of thumb to evaluate druglikeness, determine pharmacological or biological activity, physical properties of compound.
- 11. Role of Bioinformatics in drug discovery Bioinformatics play key role in various stages of drug discovery • It help in target identification • Computer bases screening of chemical compounds • Pharmacogenomics • Druglikeness • ADME/T
- 12. Thank you Er. Rajan Rolta Faculty of Applied Sciences and Biotechnology Shoolini University, Village Bhajol, Solan (H.P) +91-7018792621 (Mob No.) rajanrolta@shooliniuniversity.com