National University of Sciences and Technology
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CSE-920 Computational Bio-pharmaceuticals and pharmacokinetics
Campus RCMS
Programs PG
Session Spring Semester 2017
Course Title Computational Bio-pharmaceuticals and pharmacokinetics
Course Code CSE-920
Credit Hours 3-0
Pre-Requisutes Computational Drug Design CSE-783, Molecular modeling Based Drug Design CSE-784
Course Objectives At the end of the course students will be able to a) understand the fundamental concepts of pharmacokinetics and biopharmaceutics. b) To determine the basic pharmacokinetic parameters that describes drug absorption and disposition with the help of computational models. c) To identify the physiological, physicochemical and dosage form-related factors that affects drug absorption from different dosage forms. d) To recognize the disease related factors that can cause pharmacokinetic variabilities. e) To identify drug-drug and drug-food interactions that can cause pharmacokinetic variabilities.
Detail Content
  • Absorption prediction: introduction, rate limiting steps to oral drug absorption, permeability predictions, models of intestinal drug permeability
  • Predicting molecular physical properties: introduction, theories of prediction (local Vs Global models), LogP, pKa, LogD, solubility.
  • Physiologically base pharmacokinetics and pharmacodynamics modeling: Definition,modeling methodology, extrapolation across doses, routes of exposure and species, application to risk assessment, limitations, pahrmacodynamics studies of drug-drug integrations.
  • QSAR studies on drug transporters involved in toxicity: introduction, the problem of multispecificity, QSAR approaches to design inhibitors of p-glycoprotein (ABCB1), other ABC transporter ABCG2, ABCC1 and ABCC2, ABCB11, predicting substrate properties, the antitarget concept.
  • Computational modeling of receptor mediated toxicity: introduction, receptors involved in toxicity of environmental chemicals (estrogen, androgen, thyroid, and aryl hydrocarbon), receptors involved in drug metabolism and drug-drug integration (prenane X receptor/ steroid and xenobiotic receptor) constitutive androstane receptor, glucocorticoid receptor.
  • Computational methods for prediction of solid- state: Energetic of Molecules in crystal columbic interactions, polarization, dispersions, repulsions. Ab initio method to calculate the structure of the molecule, determination of single crystal structure, the molecular model, intermolecular forces and the search procedure (Cambridge crystallography database)
Text/Ref Books
  • Advanced Computer- Assisted Techniques in Drug Discovery in Methods and Principles in Medicinal Chemistry by Han van de Waterbeemd (ed.) Volume 3, 1994, VCH Publishers, New York, NY (USA).
  • Molecular Modeling in Methods and Principles in Medicinal Chemistry by Hans-Dieter Holtje and Gerd Folkers, Third edition, Volume 5, 1996, VCH Publishers, New York, NY (USA). 3. Structure-Based Ligand Designing Methods and Principles in Medicinal Chemistry by Klaus Gubernator, Hans-Joachim Bohm, Volume 6, 1997, VCH Publishers, New York, NY (USA).
  • Virtual Screening for Bioactive Molecules by in Methods and Principles in Medicinal Chemistry, Edited by Hans-Joachim Bohm and Gisbert Schneider, Volume 10, 2000.
Time Schedule Spring Semester 2017
Faculty/Resource Person Dr. Ishrat Jabeen
PhD (University of Vienna, Vienna, Austria)
Discipline: Natural Sciences in Chemistry
Specialization: Pharmaco Informatics