Computer Aided Drug Design detailed syllabus for Biotechnology (BioTech) for 2021 regulation curriculum has been taken from the Anna Universities official website and presented for the BioTech students. For course code, course name, number of credits for a course and other scheme related information, do visit full semester subjects post given below.
For Biotechnology 7th Sem scheme and its subjects, do visit BioTech 7th Sem 2021 regulation scheme. For Professional Elective-VI scheme and its subjects refer to BioTech Professional Elective-VI syllabus scheme. The detailed syllabus of computer aided drug design is as follows.
Course Objectives:
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Unit I
ELECTRONIC STRUCTURE METHODS 8
Quantum chemical methods semi-empirical and ab initio methods. Conformational analysis, energy minimization, predicting the mechanism of organic reactions using electronic structure methods.
Unit II
MOLECULAR MODELING 9
Bioactive vs. global minimum conformations. Automated methods of conformational search. Advantages and limitations of available software. Molecular graphics. Computer methodologies behind molecular modeling including artificial intelligence methods.
Unit III
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Unit IV
QSAR: ELECTRONIC EFFECTS 9
Hammett equation, lipophilicity effects. Hansch equation, steric effects. Taft equation. Experimental and theoretical approaches for the determination of physicochemical parameters, parameter interdependence: Regression analysis, Descriptor calculation. The importance of biological data in the correct form; 2D QSAR; 3D-QSAR examples of CoMFA and CoMSIA.
Unit V
MOLECULAR DOCKING 10
Rigid docking, flexible docking, manual docking. Advantages and disadvantages of Flex-X, Flex-S,Autodock and Dock softwares, with successful examples. Dynamics of drugs, biomolecules, drug receptor complexes, Monte Carlo simulations and Molecular dynamics in performing conformational search and docking.
Course Outcomes:
The students will be able to
- Gain knowledge about fundamental concepts, challenges, and rich opportunities in developing and applying algorithms for structural bioinformatics and healthcare.
- Interpret and practice the fundamental concepts of Molecular Modeling and Computer aided Drug Design.
- Develop practical skills in computational approaches to analyse, predict, and engineer biomolecules and biomolecular systems.
- Find a chemical compound that can fit to a specific cavity on a protein target both geometrically and chemically.
- Present the appropriate tools for such a modelling, ranging from electronic Structure methods, Molecular modelling, Structure Activity Relationships in drug design, QSAR, Molecular docking and Molecular dynamics
- Apply the fundamental tools in techniques like docking, modelling, electronic structure methods which leads to new drug target design.
Text Books:
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Reference Books:
- Donald J. Abraham, Burger’s Medicinal Chemistry and Drug Discovery, Vol V, 6th Edition, John Wiley and Sons, Inc., 2003.
- John B. Taylor and David J. Triggle, Comprehensive Medicinal Chemistry II, Vol IV, Elsevier Science, 2006.
- Graham L. Patrick, An Introduction to Medicinal Chemistry, 5th Edition, Oxford University Press, UK, 2013.
- David. C. Young, Computational Drug Design – A Guide for Computational and Medicinal Chemists, John Wiley and Sons Ltd, Hoboken, United States, 2009.
- Alan Hinchliffe, Molecular Modelling for Beginners, 2nd Edition, Wiley, United University of California, 2008.
For detailed syllabus of all the other subjects of Biotechnology 7th Sem, visit BioTech 7th Sem subject syllabuses for 2021 regulation.
For all Biotechnology results, visit Anna University BioTech all semester results direct link.