Computer Aided Drug Design

Theory 1.

Introduction to Computer Aided Drug Design (CADD) History, different techniques and applications.

Quantitative Structure Activity Relationships: Basics History and development of QSAR: Physicochemical parameters and methods to calculate physicochemical parameters: Hammett equation and electronic parameters (sigma), lipophilicity effects and parameters (log P, pi-substituent constant), steric effects (Taft steric and MR parameters) Experimental and theoretical approaches for the determination of these physicochemical parameters.

Hrs Quantitative Structure Activity Relationships: Applications Hansch analysis, Free Wilson analysis and relationship between them, Advantages and disadvantages; Deriving 2D-QSAR equations.

3D-QSAR approaches and contour map analysis.

Statistical methods used in QSAR analysis and importance of statistical parameters.

Hrs Molecular Modeling and Docking a) Molecular and Quantum Mechanics in drug design.

b) Energy Minimization Methods: comparison between global Hrs minimum conformation and bioactive conformation c) Molecular docking and drug receptor interactions: Rigid docking, flexible docking and extra-precision docking.

Agents acting on enzymes such as DHFR, HMG-CoA reductase and HIV protease, choline esterase ( AchE & BchE) Molecular Properties and Drug Design a) Prediction and analysis of ADMET properties of new molecules and its importance in drug design.

b) De novo drug design: Receptor/enzyme-interaction and its analysis, Receptor/enzyme cavity size prediction, predicting the functional components of cavities, Fragment based drug design.

c) Homology modeling and generation of 3D-structure of protein.

Hrs Pharmacophore Mapping and Virtual Screening Concept of pharmacophore, pharmacophore