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Conformational Analysis of Drug Molecules: A Practical Exercise in the Medicinal Chemistry Course
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Abstract
Medicinal chemistry is a specialized, scientific discipline. Computational chemistry and structure-based drug design constitute important themes in the education of medicinal chemists. This problem-based task is associated with structure-based drug design lectures. It requires students to use computational techniques to investigate conformational properties of drug molecules and relate them to pharmacological activity. This article describes the design and implementation of the practical task (demonstration, conformational search setup, and the analysis of the results) and contains a detailed discussion of students' learning experiences and outcomes, and how these are used for further development of the teaching materials and practices.
Keywords (Audience):
Second-Year UndergraduateKeywords (Domain):
BiochemistryKeywords (Feature):
Molecular Modeling Exercises and ExperimentsKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Computational ChemistryCiting Articles
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This article has been cited by 4 ACS Journal articles (4 most recent appear below).
A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling
Hyosub Kim, Segun Sulaimon, Sandra Menezes, Anne Son, and Warren J. C. MenezesJournal of Chemical Education2011 Article ASAPA Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling
Hyosub Kim, Segun Sulaimon, Sandra Menezes, Anne Son, and Warren J. C. MenezesJournal of Chemical Education2011 Article ASAPMolecular modeling is a powerful tool used for three-dimensional visualization and for exploring electrostatic forces involved in drug transport. This tool enhances student understanding of structure–property relationships, as well as actively engaging ...
Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 4. Examples of Discovery-Based Learning Using the Complete Cambridge Structural Database
Gary M. Battle, Frank H. Allen, and Gregory M. FerrenceJournal of Chemical Education2011 Article ASAPTeaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 4. Examples of Discovery-Based Learning Using the Complete Cambridge Structural Database
Gary M. Battle, Frank H. Allen, and Gregory M. FerrenceJournal of Chemical Education2011 Article ASAPParts 1 and 2 of this series described the educational value of experimental three-dimensional (3D) chemical structures determined by X-ray crystallography and retrieved from the crystallographic databases. In part 1, we described the information content ...
Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units That Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database
Gary M. Battle and Frank H. Allen, Gregory M. FerrenceJournal of Chemical Education2010 87 (8), 813-818Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units That Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database
Gary M. Battle and Frank H. Allen, Gregory M. FerrenceJournal of Chemical Education2010 87 (8), 813-818A series of online interactive teaching units have been developed that illustrate the use of experimentally measured three-dimensional (3D) structures to teach fundamental chemistry concepts. The units integrate a 500-structure subset of the Cambridge ...
Using the β2-Adrenoceptor for Structure-Based Drug Design
David T. Manallack, David K. Chalmers and Elizabeth YurievJournal of Chemical Education2010 87 (6), 625-627Using the β2-Adrenoceptor for Structure-Based Drug Design
David T. Manallack, David K. Chalmers and Elizabeth YurievJournal of Chemical Education2010 87 (6), 625-627The topics of molecular modeling and drug design are studied in a medicinal chemistry course. The recently reported structures of several G protein-coupled receptors (GPCR) with bound ligands have been used to develop a simple computer-based experiment ...
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- Received: August 03, 2009
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