Sathyabama Institute of Science and Technology B.Sc - Biotechnology SBB1612 Molecular Modeling & Drug Design Syllabus

[Arvind Kumar]

Sathyabama Institute of Science and Technology B.Sc - Biotechnology SBB1612 Molecular Modeling & Drug Design Syllabus

SATHYABAMA INSTITUTE OF SCIENCE AND TECHNOLOGY SCHOOL OF BIO & CHEMICAL ENGINEERING

SBB1612
MOLECULAR MODELLING AND DRUG
DISCOVERY
L T P Credits Total Marks
4 0 0 3 100

UNIT 1 CONCEPTS IN MOLECULAR MODELING 12 Hrs.
Introduction, Coordinate systems, Energy surfaces. Introduction to Quantum mechanics - Schrodinger wave equation,
Born-Oppenheimer Approximation.

UNIT 2 MOLECULAR MECHANICS 12 Hrs.
Force field - Bond Stretching, Angle bending and Torsion angle, Covalent bond, Non-bonding interactions. Introduction
to Energy minimization, Computer simulations, Conformational analysis.

UNIT 3 DRUGS 12 Hrs.
Hard drugs, Soft drugs. Prodrugs. Drug targets - Enzymes, Receptors, Proteins, Nucleic acids, Lipids. Drug solubility,
Drug Metabolism.

UNIT 4 DRUG DISCOVERY AND DESIGN 12 Hrs.
Steps in drug Development, Computer aided drug design- structure based, Ligand based, Lead discovery,
Pharmacophore. Molecular docking, QSAR

UNIT 5 COMPUTATIONAL REPRESENTATION OF MOLECULES 12 Hrs.
Chemical Databases – PDB LIGAND, PUBCHEM, ZINC. Sources of data for 3D structures – PDB, PDB Sum. SMILES
Notation.
Max Hours.60

END SEMESTER EXAMINATION QUESTION PAPER PATTERN
Max. Marks: 100 Exam Duration: 3 Hrs.
PART A: 10 questions of 2 marks each - No choice 20 Marks
PART B: 2 questions from each unit of internal choice; each carrying 16 marks 80 Marks