| January 7th, 2021 11:14 AM | |
| prince karak | Sathyabama Institute of Science and Technology B.Tech - BioTechnology SBTA3009 Molecular Modelling and Drug design Syllabus Sathyabama Institute of Science and Technology B.Tech - BioTechnology SBTA3009 Molecular Modelling and Drug design Syllabus SATHYABAMA INSTITUTE OF SCIENCE AND TECHNOLOGY SCHOOL OF BIO AND CHEMICAL ENGINEERING SBTA3009 MOLECULAR MODELLING AND DRUG DESIGN L T P Credits Total Marks 3 0 0 3 100 UNIT 1 CONCEPTS IN MOLECULAR MODELING 9 Hrs. Introduction, Coordinate systems, Energy surfaces. Introduction to Quantum mechanics - Schrodinger wave equation, Born- Oppenheimer Approximation. UNIT 2 MOLECULAR MECHANICS 9 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 9 Hrs. Hard drugs, Soft drugs. Prodrugs. Drug targets - Enzymes, Receptors, Proteins, Nucleic acids, Lipids. Drug solubility, Drug Metabolism. UNIT 4 DRUG DISCOVERY AND DESIGN 9 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 9 Hrs. Chemical Databases - PDB LIGAND, PUBCHEM, ZINC. Sources of data for 3D structures - PDB, PDB Sum. SMILES Notation. Max.45 Hrs. COURSE OUTCOMES On completion of course, student will able to CO1 - Provide an overview of the basic concepts of molecular modelling and analyse on the different types of input provided to generate 3D models along with the stability of a model based on the energy of the system CO2 - Enumerate on the various force fields responsible for the energy of a system and assess the significance of energy minimisation for the stability of a system CO3 - List out the different aspects of drugs like soft drugs and pro drugs and comprehend the various parameters involved in the solubility of the drugs CO4 - Summarise the steps involved in the development of drugs and ponder on the important aspects of pharmacophore analysis and lead molecule identification in the process of drug design CO5 - Describe the docking mechanism and analyse its importance in the development of drugs and thereby understand the nuances involved in the development of drugs CO6 - Look into the various databases of molecules and analyse them by giving the appropriate input system like SMILES notation and analyse the three dimensional structures of molecules 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 |
