JAWAHARLAL NEHRU TECHNOLOGICAL UNIVERSITY HYDERABAD

Course Objectives

The course contents are mainly aimed to have advanced knowledge of rational

drug design including QSAR and molecular modeling and also aimed at the identification of lead molecule from natural sources for the development of new drugs.

Course Outcome

The student would be in a position to have detailed knowledge of computer aided

drug design which is useful to involve in new drug discovery Program by the utilization of natural leads and also with the help of structure-based drug design.

UNIT - I

Modern methods of Drug Discovery target validation: Introduction to discovery of lead molecule, methods, rational drug discovery models. Target structure, active site identification and methods of validation.

UNIT - II

Rational Drug Design: QSAR: Parameters involved in QSAR, lipophilicity (Polarisabiltiy, electronic and steric parameters). Quantitative models. Hansch Analysis, Free Wilson Analysis and their relationships, linear relationships and applications of Hansch and Free Wilson Analysis.

UNIT - III

• a. Computer aided drug design (CADD): Virtual screening: concept, drug likeness screening, focused screening libraries for lead identification, pharmacophore screening, structure based virtual screening and applications. Molecular modeling: Molecular mechanics, quantam mechanics, modeling ligands for known receptors and unknown receptors.
• b. Drug Design: Introduction, Pharmacophase – based drug design, Known receptors, structure – based drug design, homology modeling, unknown receptors.

UNIT - IV

Natural Products as Leads for New Drugs: Introduction/History, approaches to discovery and development of natural products as potential new drugs, selection and optimization of lead compounds for further developments from CNS, anticancer antibiotics and cardiovascular drugs.

UNIT - V

Structure based drug design: Inhibitors of HIV-I Prokinase, Structural studies of HIV-I Reverse transcriptase and implications for drug design, Bradykinin receptor antagonists, Design of purine nucleoside and Phosphorylase inhibitors, Aldose Reductase Inhibitors, Thrombin inhibitors. Rhinoviral-Capsid-biding Inhibitors.

TEXT BOOKS:

• 1. Berger’s Medicinal Chemistry and Drug Design. 6th Edition.
• 2. Korolkovas Essentials of Medicinal Chemistry
• 3. Purcell Strategies of Drug Design
• 4. Corwin, Hansen Comprehensive Medicinal Chemistry
• 5. William O Foye Medicinal Chemistry
• 6. Structure based Drug Design by Pandi Veerapandion.
• 7. Stenlake, Foundation of Molecular Pharmacology- Pharma Med Press, volume I &II
• 8. Advanced Medicinal Chemistry: A Laboratory Guide, M. Raghu Prasad, A. Raghuram Rao M.Pharm I Year I Sem (Pharmaceutical Chemistry)