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