ERIC Number: EJ918274
Record Type: Journal
Publication Date: 2010-Jun
Pages: 3
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Using the [beta][subscript 2]-Adrenoceptor for Structure-Based Drug Design
Manallack, David T.; Chalmers, David K.; Yuriev, Elizabeth
Journal of Chemical Education, v87 n6 p625-627 Jun 2010
The 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 employing molecular-modeling software. Knowledge of the specific interactions between a ligand (e.g., a drug) and the receptor allows an analysis of these contacts and enables the design of new ligands. We report a procedure to perform a thorough analysis of the binding site of the [beta][subscript 2]-adrenoceptor and identify the key interactions with the bound drug, carazolol. Armed with this information and a general knowledge of chemical functional groups, undergraduate students are able to suggest simple modifications to incorporate additional groups in the drug to better interact with the receptor. This computer-based experiment would also be appropriate for an organic or biochemistry course. (Contains 3 figures.)
Descriptors: Undergraduate Study, Biochemistry, College Science, Science Instruction, Molecular Structure, Medicine, Science Experiments, Interaction, Teaching Methods, Computer Uses in Education, Drug Use
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A