Curriculum | CELL AND MOLECULAR BIOLOGY (THEORY) | B. Pharmacy

Course:  B Pharmacy          Year / Semester: 4th  / 8th

Name of the Subject           COMPUTER AIDED DRUG DESIGN   (THEORY)

Subject Code: BP807 ET

S No. Contents of the Topics Learning Objectives
(Upon completion of this unit the student must be able to)
Teaching Guidelines Methodology Time (Hrs)
1 Introduction to Drug Discovery and Development
Stages of drug discovery and development

Lead discovery and Analog Based Drug Design

Rational approaches to lead discovery based on traditional medicine, Random screening, Non-random screening, serendipitous

drug discovery, lead discovery based on drug metabolism, lead discovery based on clinical observation.

Analog Based Drug Design:Bioisosterism, Classification, Bioisosteric replacement. Any three case studies

Explain the design and discovery of lead molecules, concept of QSAR etc
  • Discussion of Drug discovery and development processes
  • Different Stages of drug discovery and development processes
  • Understanding of lead compounds
  • Optimization of lead compounds
  • Bioisosterism
Instructive, Through Chart, Tutorial, Power point presentation
Group discussion
10
2 Quantitative Structure Activity Relationship (QSAR)
SAR versus QSAR, History and development of QSAR, Types of physicochemical parameters,

experimental and theoretical approaches for the determination of physicochemical parameters such as Partition

coefficient, Hammet’s substituent constant and Tafts steric constant. Hansch analysis, Free Wilson analysis,

3D-QSAR approaches like COMFA and COMSIA.

Know the basic concept of QSAR and discuss the  role of various parameters  in explaining the biological activity of a  drug molecules.
  • Determination of physicochemical parameters
  • Hansch analysis
  • Free Wilson analysis
  • 3D-QSAR approaches like COMFA and COMSIA
Instructive, Through Chart, Tutorial,
Power point presentation
Group discussion
10
3 Molecular Modeling and virtual screening techniques
Virtual Screening techniques: Drug likeness screening, Concept of pharmacophore mapping and pharmacophore based Screening,

Molecular docking: Rigid docking, flexible docking, manual docking, Docking based screening. De novo drug design.

Enumerate molecular modeling, virtual screening and molecular docking techniques
  • Discussion of Virtual Screening techniques
  • Drug likeness screening
  •  Concept of pharmacophore mapping and pharmacophore based Screening
  • Docking based screening
Didactic, Through models, Tutorial,
Power point presentation
Group discussion
8
4 Informatics & Methods in drug design
Introduction to Bioinformatics, chemoinformatics. ADME databases, chemical, biochemical and pharmaceutical databases.

 

Explain the concept of bioinformatics, chemoinformatics, ADME and pharmaceutical databases
  • Discuss the role of bioinformatics and chemoinformatics  in drug design
  • Data preparation and integration
  • Database access
Instructive,  Tutorial,
Power point presentation
Group discussion
8
5 Molecular Modeling: Introduction to molecular mechanics and quantum mechanics.Energy Minimization

methods and Conformational Analysis, global conformational minima determination.

 

demonstrate molecular mechanics and Conformational Analysis methods
  • Introduction to molecular modeling
  • Energy Minimization and Geometry Optimization
  • Conformational Analysis
  • Computational application of molecular modeling packages
Student Interactive session
, Through Models, Tutorial,
Power point presentation
Group discussion
7